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

C16H19N3O3 — CID 108816206

IUPAC3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid
SMILESCCCCCN/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H19N3O3/c1-2-3-4-8-18-11-13(10-17)15(20)19-14-7-5-6-12(9-14)16(21)22/h5-7,9,11,18H,2-4,8H2,1H3,(H,19,20)(H,21,22)/b13-11-
InChIKeyKLMWJDBQUZGAOA-QBFSEMIESA-N
MW301.35 g/mol
LogP2.51
Rot. Bonds8

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

3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid (PubChem CID 108816206) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid
PubChem CID108816206
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid
SMILESCCCCCN/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H19N3O3/c1-2-3-4-8-18-11-13(10-17)15(20)19-14-7-5-6-12(9-14)16(21)22/h5-7,9,11,18H,2-4,8H2,1H3,(H,19,20)(H,21,22)/b13-11-
InChIKeyKLMWJDBQUZGAOA-QBFSEMIESA-N
XLogP2.51
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816242
3-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816310
3-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819453
3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid
CID 108816370
3-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816391
3-[[(Z)-3-(benzylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816120
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108818603
3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816398
3-[[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]amino]benzoic acid
CID 108816393
(Z)-N-(4-acetylphenyl)-3-(butylamino)-2-cyanoprop-2-enamide
CID 108856267
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816304

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid (CID 108816206) is 3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid is CCCCCN/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid?
The InChIKey is KLMWJDBQUZGAOA-QBFSEMIESA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-3-4-8-18-11-13(10-17)15(20)19-14-7-5-6-12(9-14)16(21)22/h5-7,9,11,18H,2-4,8H2,1H3,(H,19,20)(H,21,22)/b13-11-.
What are the key properties of 3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid has a molecular weight of 301.35 g/mol, XLogP of 2.51, 8 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-(pentylamino)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108816206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).