4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid

C17H19N3O3 — CID 108823303

IUPAC4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid
SMILESCC1CCCN(/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H19N3O3/c1-12-3-2-8-20(10-12)11-14(9-18)16(21)19-15-6-4-13(5-7-15)17(22)23/h4-7,11-12H,2-3,8,10H2,1H3,(H,19,21)(H,22,23)/b14-11-
InChIKeyNVGUOVLYDSPFEL-KAMYIIQDSA-N
MW313.36 g/mol
LogP2.46
Rot. Bonds4

About 4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid

4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 108823303) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID108823303
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid
SMILESCC1CCCN(/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H19N3O3/c1-12-3-2-8-20(10-12)11-14(9-18)16(21)19-15-6-4-13(5-7-15)17(22)23/h4-7,11-12H,2-3,8,10H2,1H3,(H,19,21)(H,22,23)/b14-11-
InChIKeyNVGUOVLYDSPFEL-KAMYIIQDSA-N
XLogP2.46
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
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'}

Analyze 4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108818082
(Z)-N-(4-butylphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108828149
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide
CID 98394768
N-(3-chlorophenyl)-2-cyano-3-[(3R)-3-methylpiperidin-1-yl]prop-2-enamide
CID 7463196
ethyl 1-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108856378
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108827776
(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853010
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108852658
4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
CID 108823404
(Z)-N-(4-acetylphenyl)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108856509
(Z)-N-(4-chlorophenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108860772
(Z)-2-cyano-N-(2-methoxyethyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108833346

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid (CID 108823303) is 4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid is CC1CCCN(/C=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is NVGUOVLYDSPFEL-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-3-2-8-20(10-12)11-14(9-18)16(21)19-15-6-4-13(5-7-15)17(22)23/h4-7,11-12H,2-3,8,10H2,1H3,(H,19,21)(H,22,23)/b14-11-.
What are the key properties of 4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).