4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid

C17H14N4O3 — CID 108823435

IUPAC4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid
SMILESCc1ccnc(N/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H14N4O3/c1-11-6-7-19-15(8-11)20-10-13(9-18)16(22)21-14-4-2-12(3-5-14)17(23)24/h2-8,10H,1H3,(H,19,20)(H,21,22)(H,23,24)/b13-10-
InChIKeyRBHSHJKAJFJRBT-RAXLEYEMSA-N
MW322.32 g/mol
LogP2.55
Rot. Bonds5

About 4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid

4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid (PubChem CID 108823435) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid
PubChem CID108823435
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid
SMILESCc1ccnc(N/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H14N4O3/c1-11-6-7-19-15(8-11)20-10-13(9-18)16(22)21-14-4-2-12(3-5-14)17(23)24/h2-8,10H,1H3,(H,19,20)(H,21,22)(H,23,24)/b13-10-
InChIKeyRBHSHJKAJFJRBT-RAXLEYEMSA-N
XLogP2.55
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-(4-methoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108828646
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108843479
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108821570
4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823448
ethyl 4-[[(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824236
ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824235
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108859805
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
4-[[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]amino]benzoic acid
CID 108851027
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pyridin-2-ylamino)prop-2-enamide
CID 108818677

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid (CID 108823435) is 4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid is Cc1ccnc(N/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid?
The InChIKey is RBHSHJKAJFJRBT-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-11-6-7-19-15(8-11)20-10-13(9-18)16(22)21-14-4-2-12(3-5-14)17(23)24/h2-8,10H,1H3,(H,19,20)(H,21,22)(H,23,24)/b13-10-.
What are the key properties of 4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).