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

C22H22N4O3 — CID 108823346

IUPAC4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccc(N2CCCCC2)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H22N4O3/c23-14-17(21(27)25-19-6-4-16(5-7-19)22(28)29)15-24-18-8-10-20(11-9-18)26-12-2-1-3-13-26/h4-11,15,24H,1-3,12-13H2,(H,25,27)(H,28,29)/b17-15-
InChIKeyBJAVYTKNADTDPB-ICFOKQHNSA-N
MW390.44 g/mol
LogP3.83
Rot. Bonds6

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

4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid (PubChem CID 108823346) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid
PubChem CID108823346
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccc(N2CCCCC2)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H22N4O3/c23-14-17(21(27)25-19-6-4-16(5-7-19)22(28)29)15-24-18-8-10-20(11-9-18)26-12-2-1-3-13-26/h4-11,15,24H,1-3,12-13H2,(H,25,27)(H,28,29)/b17-15-
InChIKeyBJAVYTKNADTDPB-ICFOKQHNSA-N
XLogP3.83
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108822227
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid
CID 108844878
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823324
(Z)-2-cyano-N-cyclopentyl-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108835608
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108857550
(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 957135
(Z)-2-cyano-N-(2-phenylethyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108835242
ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
CID 108824091
(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1185360

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid (CID 108823346) is 4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid is N#C/C(=C/Nc1ccc(N2CCCCC2)cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid?
The InChIKey is BJAVYTKNADTDPB-ICFOKQHNSA-N. The full InChI is InChI=1S/C22H22N4O3/c23-14-17(21(27)25-19-6-4-16(5-7-19)22(28)29)15-24-18-8-10-20(11-9-18)26-12-2-1-3-13-26/h4-11,15,24H,1-3,12-13H2,(H,25,27)(H,28,29)/b17-15-.
What are the key properties of 4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid has a molecular weight of 390.44 g/mol, XLogP of 3.83, 6 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-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).