4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid

C20H23N3O3 — CID 108823439

IUPAC4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCC(N/C=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1)C1CC2CCC1C2
InChIInChI=1S/C20H23N3O3/c1-12(18-9-13-2-3-15(18)8-13)22-11-16(10-21)19(24)23-17-6-4-14(5-7-17)20(25)26/h4-7,11-13,15,18,22H,2-3,8-9H2,1H3,(H,23,24)(H,25,26)/b16-11-
InChIKeyXJJSOWKXMKETTM-WJDWOHSUSA-N
MW353.42 g/mol
LogP3.15
Rot. Bonds6

About 4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid

4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 108823439) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID108823439
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCC(N/C=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1)C1CC2CCC1C2
InChIInChI=1S/C20H23N3O3/c1-12(18-9-13-2-3-15(18)8-13)22-11-16(10-21)19(24)23-17-6-4-14(5-7-17)20(25)26/h4-7,11-13,15,18,22H,2-3,8-9H2,1H3,(H,23,24)(H,25,26)/b16-11-
InChIKeyXJJSOWKXMKETTM-WJDWOHSUSA-N
XLogP3.15
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.15
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'}

Analyze 4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852421
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823812
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822693
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853913
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863547
1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832368
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836820
2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846836
4-[[(Z)-3-[(1-carboxy-3-methylbutyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823216
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820083
4-[[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]carbamoyl]benzoic acid
CID 129376889
(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836447

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 108823439) is 4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid is CC(N/C=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1)C1CC2CCC1C2.
What is the InChIKey of 4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is XJJSOWKXMKETTM-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-12(18-9-13-2-3-15(18)8-13)22-11-16(10-21)19(24)23-17-6-4-14(5-7-17)20(25)26/h4-7,11-13,15,18,22H,2-3,8-9H2,1H3,(H,23,24)(H,25,26)/b16-11-.
What are the key properties of 4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid?
4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).