4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid

C16H17N3O3 — CID 108835416

IUPAC4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccc(C(=O)O)cc1)C(=O)NC1CCCC1
InChIInChI=1S/C16H17N3O3/c17-9-12(15(20)19-14-3-1-2-4-14)10-18-13-7-5-11(6-8-13)16(21)22/h5-8,10,14,18H,1-4H2,(H,19,20)(H,21,22)/b12-10-
InChIKeyAXMGOUAJHYJERV-BENRWUELSA-N
MW299.33 g/mol
LogP2.26
Rot. Bonds5

About 4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid

4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 108835416) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID108835416
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccc(C(=O)O)cc1)C(=O)NC1CCCC1
InChIInChI=1S/C16H17N3O3/c17-9-12(15(20)19-14-3-1-2-4-14)10-18-13-7-5-11(6-8-13)16(21)22/h5-8,10,14,18H,1-4H2,(H,19,20)(H,21,22)/b12-10-
InChIKeyAXMGOUAJHYJERV-BENRWUELSA-N
XLogP2.26
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.26
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)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid with MolForge

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Related Compounds

(Z)-2-cyano-N-cyclopentyl-3-(4-hydroxyanilino)prop-2-enamide
CID 108835427
(Z)-2-cyano-N-cyclopentyl-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108835608
ethyl 4-[[(Z)-2-cyano-3-(cyclododecylamino)-3-oxoprop-1-enyl]amino]benzoate
CID 108862533
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108835409
(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-N-cyclopentylprop-2-enamide
CID 108835512
(Z)-2-cyano-N-cyclododecyl-3-(pyridin-3-ylamino)prop-2-enamide
CID 108862706
(Z)-3-(3-acetamidoanilino)-2-cyano-N-cyclododecylprop-2-enamide
CID 108862713
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
(Z)-2-cyano-N-cyclohexyl-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108831470
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
(Z)-3-(benzylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835467
(Z)-3-(benzhydrylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835462

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid (CID 108835416) is 4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid is N#C/C(=C/Nc1ccc(C(=O)O)cc1)C(=O)NC1CCCC1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is AXMGOUAJHYJERV-BENRWUELSA-N. The full InChI is InChI=1S/C16H17N3O3/c17-9-12(15(20)19-14-3-1-2-4-14)10-18-13-7-5-11(6-8-13)16(21)22/h5-8,10,14,18H,1-4H2,(H,19,20)(H,21,22)/b12-10-.
What are the key properties of 4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 108835416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).