Cinnamoylguanidine

Synopsis, Chemistry

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1 Drug(s) in Development

1 Drug(s) in Development

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Also known as: Schembl1949533

Molecular Formula

C₁₀H₁₁N₃O

Molecular Weight

189.21 g/mol

InChI Key

DMRPQMZUZKCGFD-VOTSOKGWSA-N

1 2D Structure

Cinnamoylguanidine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-N-(diaminomethylidene)-3-phenylprop-2-enamide

2.1.2 InChI

InChI=1S/C10H11N3O/c11-10(12)13-9(14)7-6-8-4-2-1-3-5-8/h1-7H,(H4,11,12,13,14)/b7-6+

2.1.3 InChI Key

DMRPQMZUZKCGFD-VOTSOKGWSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)/C=C/C(=O)N=C(N)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl1949533

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁N₃O
Molecular Weight	189.21 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	189.090211983 g/mol
Monoisotopic Mass	189.090211983 g/mol
Topological Polar Surface Area	81.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	248
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1