CAS 7417-99-4

1 2D Structure

CAS 7417-99-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-[[4-(aziridine-1-carbonylamino)phenyl]methyl]phenyl]aziridine-1-carboxamide

2.1.2 InChI

InChI=1S/C19H20N4O2/c24-18(22-9-10-22)20-16-5-1-14(2-6-16)13-15-3-7-17(8-4-15)21-19(25)23-11-12-23/h1-8H,9-13H2,(H,20,24)(H,21,25)

2.1.3 InChI Key

XECQDYXJWMHGBI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN1C(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)N4CC4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 7417-99-4

2. N,n'-(methylenebis(4,1-phenylene))bis(aziridine-1-carboxamide)

3. N-[4-[[4-(aziridine-1-carbonylamino)phenyl]methyl]phenyl]aziridine-1-carboxamide

4. N,n'-(methylenedi-p-phenylene)bis(aziridine-1-carboxamide)

5. N,n'-(methylenebis(4,1-phenylene))-bis(aziridine-1-carboxamide)

6. Einecs 231-034-6

7. Nsc26234

8. Nsc 26234

9. Ai3-50175

10. Schembl723978

11. 4,4''-bis(ethyleneiminocarbonylamino)diphenylmethane

12. Dtxsid1064665

13. Zinc1628285

14. Nsc-26234

15. Bis[4-(1-aziridinylcarbonylamino)phenyl]methane

16. A865943

17. N-[4-({4-[(aziridine-1-carbonyl)amino]phenyl}methyl)phenyl]aziridine-1-carboxamide

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₀N₄O₂
Molecular Weight	336.4 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	336.15862589 g/mol
Monoisotopic Mass	336.15862589 g/mol
Topological Polar Surface Area	64.2 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	444
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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