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

C16H19N3O4 — CID 108816242

IUPAC3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/NCCCCCO)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H19N3O4/c17-10-13(11-18-7-2-1-3-8-20)15(21)19-14-6-4-5-12(9-14)16(22)23/h4-6,9,11,18,20H,1-3,7-8H2,(H,19,21)(H,22,23)/b13-11-
InChIKeyFWTWZXGIUZJTSU-QBFSEMIESA-N
MW317.35 g/mol
LogP1.48
Rot. Bonds9

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

3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid (PubChem CID 108816242) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid
PubChem CID108816242
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/NCCCCCO)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H19N3O4/c17-10-13(11-18-7-2-1-3-8-20)15(21)19-14-6-4-5-12(9-14)16(22)23/h4-6,9,11,18,20H,1-3,7-8H2,(H,19,21)(H,22,23)/b13-11-
InChIKeyFWTWZXGIUZJTSU-QBFSEMIESA-N
XLogP1.48
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816206
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826308
3-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816310
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853428
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide
CID 108816974
3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid
CID 108816370
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816120
3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816398
3-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816391
3-[[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816393
3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzoic acid
CID 108816314
3-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816126

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid (CID 108816242) is 3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid is N#C/C(=C/NCCCCCO)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid?
The InChIKey is FWTWZXGIUZJTSU-QBFSEMIESA-N. The full InChI is InChI=1S/C16H19N3O4/c17-10-13(11-18-7-2-1-3-8-20)15(21)19-14-6-4-5-12(9-14)16(22)23/h4-6,9,11,18,20H,1-3,7-8H2,(H,19,21)(H,22,23)/b13-11-.
What are the key properties of 3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid has a molecular weight of 317.35 g/mol, XLogP of 1.48, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108816242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).