3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid

C19H17N3O3 — CID 108816304

IUPAC3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(C)c(N/C=C(/C#N)C(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H17N3O3/c1-12-6-7-13(2)17(8-12)21-11-15(10-20)18(23)22-16-5-3-4-14(9-16)19(24)25/h3-9,11,21H,1-2H3,(H,22,23)(H,24,25)/b15-11-
InChIKeyJJLRXBXJPIGQAO-PTNGSMBKSA-N
MW335.36 g/mol
LogP3.46
Rot. Bonds5

About 3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid

3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid (PubChem CID 108816304) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid
PubChem CID108816304
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(C)c(N/C=C(/C#N)C(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C19H17N3O3/c1-12-6-7-13(2)17(8-12)21-11-15(10-20)18(23)22-16-5-3-4-14(9-16)19(24)25/h3-9,11,21H,1-2H3,(H,22,23)(H,24,25)/b15-11-
InChIKeyJJLRXBXJPIGQAO-PTNGSMBKSA-N
XLogP3.46
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.46
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

(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817050
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
CID 46920697
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858549
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
3-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816391
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816145
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid
CID 108816303
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826228
3-[(2,5-dimethylphenyl)carbamoylamino]benzoic acid
CID 61193250
3-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816310
3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816206

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid (CID 108816304) is 3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid is Cc1ccc(C)c(N/C=C(/C#N)C(=O)Nc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid?
The InChIKey is JJLRXBXJPIGQAO-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-6-7-13(2)17(8-12)21-11-15(10-20)18(23)22-16-5-3-4-14(9-16)19(24)25/h3-9,11,21H,1-2H3,(H,22,23)(H,24,25)/b15-11-.
What are the key properties of 3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108816304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).