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

C22H22N4O3 — CID 108823404

IUPAC4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)Nc3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C22H22N4O3/c1-16-3-2-4-20(13-16)26-11-9-25(10-12-26)15-18(14-23)21(27)24-19-7-5-17(6-8-19)22(28)29/h2-8,13,15H,9-12H2,1H3,(H,24,27)(H,28,29)/b18-15-
InChIKeyCLBUYVQMGCWMNA-SDXDJHTJSA-N
MW390.44 g/mol
LogP2.86
Rot. Bonds5

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

4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid (PubChem CID 108823404) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
PubChem CID108823404
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)Nc3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C22H22N4O3/c1-16-3-2-4-20(13-16)26-11-9-25(10-12-26)15-18(14-23)21(27)24-19-7-5-17(6-8-19)22(28)29/h2-8,13,15H,9-12H2,1H3,(H,24,27)(H,28,29)/b18-15-
InChIKeyCLBUYVQMGCWMNA-SDXDJHTJSA-N
XLogP2.86
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
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'}

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Related Compounds

(Z)-2-cyano-N-(4-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108817437
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108828618
(Z)-N-(4-acetylphenyl)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108856509
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108825640
(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108860215
(Z)-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827506
2-cyano-N-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 7693920
(Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108834560
(Z)-2-cyano-N-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108853152
(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826405
(E)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenylprop-2-enamide
CID 7709920
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108858374

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid (CID 108823404) is 4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid is Cc1cccc(N2CCN(/C=C(/C#N)C(=O)Nc3ccc(C(=O)O)cc3)CC2)c1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is CLBUYVQMGCWMNA-SDXDJHTJSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-16-3-2-4-20(13-16)26-11-9-25(10-12-26)15-18(14-23)21(27)24-19-7-5-17(6-8-19)22(28)29/h2-8,13,15H,9-12H2,1H3,(H,24,27)(H,28,29)/b18-15-.
What are the key properties of 4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 390.44 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).