3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid

C18H15N3O3 — CID 108816120

IUPAC3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/NCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H15N3O3/c19-10-15(12-20-11-13-5-2-1-3-6-13)17(22)21-16-8-4-7-14(9-16)18(23)24/h1-9,12,20H,11H2,(H,21,22)(H,23,24)/b15-12-
InChIKeyYULURKMGQMPFFA-QINSGFPZSA-N
MW321.34 g/mol
LogP2.52
Rot. Bonds6

About 3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid

3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 108816120) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID108816120
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/NCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H15N3O3/c19-10-15(12-20-11-13-5-2-1-3-6-13)17(22)21-16-8-4-7-14(9-16)18(23)24/h1-9,12,20H,11H2,(H,21,22)(H,23,24)/b15-12-
InChIKeyYULURKMGQMPFFA-QINSGFPZSA-N
XLogP2.52
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzoic acid
CID 108816314
4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108816956
3-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816391
3-[[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816393
4-[[[(Z)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108853396
3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816206
3-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816310
3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816242
3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816398
3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816209
3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid
CID 108816370
(Z)-N-(3-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108860367

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 108816120) is 3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid is N#C/C(=C/NCc1ccccc1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is YULURKMGQMPFFA-QINSGFPZSA-N. The full InChI is InChI=1S/C18H15N3O3/c19-10-15(12-20-11-13-5-2-1-3-6-13)17(22)21-16-8-4-7-14(9-16)18(23)24/h1-9,12,20H,11H2,(H,21,22)(H,23,24)/b15-12-.
What are the key properties of 3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid?
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108816120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).