3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid

C18H21N3O3 — CID 108816303

IUPAC3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/NC1CCCCCC1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H21N3O3/c19-11-14(12-20-15-7-3-1-2-4-8-15)17(22)21-16-9-5-6-13(10-16)18(23)24/h5-6,9-10,12,15,20H,1-4,7-8H2,(H,21,22)(H,23,24)/b14-12-
InChIKeyNGDCDNAVYWNYSY-OWBHPGMISA-N
MW327.38 g/mol
LogP3.04
Rot. Bonds5

About 3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid

3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid (PubChem CID 108816303) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid
PubChem CID108816303
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/NC1CCCCCC1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H21N3O3/c19-11-14(12-20-15-7-3-1-2-4-8-15)17(22)21-16-9-5-6-13(10-16)18(23)24/h5-6,9-10,12,15,20H,1-4,7-8H2,(H,21,22)(H,23,24)/b14-12-
InChIKeyNGDCDNAVYWNYSY-OWBHPGMISA-N
XLogP3.04
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.04
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-(cyclohexylamino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816837
(Z)-2-cyano-3-(cyclopentylamino)-N-(3-methylphenyl)prop-2-enamide
CID 108858510
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816304
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
(Z)-2-cyano-3-(cyclododecylamino)-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849268
(Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828602
(Z)-2-cyano-3-(cyclohexylamino)-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849184
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816120
3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648
3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108852863
3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816209

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid (CID 108816303) is 3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid is N#C/C(=C/NC1CCCCCC1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid?
The InChIKey is NGDCDNAVYWNYSY-OWBHPGMISA-N. The full InChI is InChI=1S/C18H21N3O3/c19-11-14(12-20-15-7-3-1-2-4-8-15)17(22)21-16-9-5-6-13(10-16)18(23)24/h5-6,9-10,12,15,20H,1-4,7-8H2,(H,21,22)(H,23,24)/b14-12-.
What are the key properties of 3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.04, 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-(cycloheptylamino)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108816303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).