GB-401

Synopsis, Chemistry

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Also known as: P-((dimethylcarbamoylmethyl)amino)benzoic acid ethyl ester, 92033-58-4, Gb-401, P-[(dimethylcarbamoylmethyl)amino]benzoic acid ethyl ester, Dtxsid10238837

Molecular Formula

C₁₃H₁₈N₂O₃

Molecular Weight

250.29 g/mol

InChI Key

VGPJDUTVFJMTOM-UHFFFAOYSA-N

1 2D Structure

GB-401

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 4-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate

2.1.2 InChI

InChI=1S/C13H18N2O3/c1-4-18-13(17)10-5-7-11(8-6-10)14-9-12(16)15(2)3/h5-8,14H,4,9H2,1-3H3

2.1.3 InChI Key

VGPJDUTVFJMTOM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CC=C(C=C1)NCC(=O)N(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. P-((dimethylcarbamoylmethyl)amino)benzoic Acid Ethyl Ester

2. 92033-58-4

3. Gb-401

4. P-[(dimethylcarbamoylmethyl)amino]benzoic Acid Ethyl Ester

5. Dtxsid10238837

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₈N₂O₃
Molecular Weight	250.29 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	250.13174244 g/mol
Monoisotopic Mass	250.13174244 g/mol
Topological Polar Surface Area	58.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	284
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