6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid

C17H21N3O3 — CID 108845154

IUPAC6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
SMILESCc1cccc(N/C=C(/C#N)C(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C17H21N3O3/c1-13-6-5-7-15(10-13)20-12-14(11-18)17(23)19-9-4-2-3-8-16(21)22/h5-7,10,12,20H,2-4,8-9H2,1H3,(H,19,23)(H,21,22)/b14-12-
InChIKeyZINBKOJCZRKDOS-OWBHPGMISA-N
MW315.37 g/mol
LogP2.58
Rot. Bonds9

About 6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid

6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid (PubChem CID 108845154) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
PubChem CID108845154
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
SMILESCc1cccc(N/C=C(/C#N)C(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C17H21N3O3/c1-13-6-5-7-15(10-13)20-12-14(11-18)17(23)19-9-4-2-3-8-16(21)22/h5-7,10,12,20H,2-4,8-9H2,1H3,(H,19,23)(H,21,22)/b14-12-
InChIKeyZINBKOJCZRKDOS-OWBHPGMISA-N
XLogP2.58
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.58
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'}

Analyze 6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845370
6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845381
6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845258
6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845152
4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846089
6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845275
4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
CID 108846040
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
4-[[(Z)-2-cyano-3-(3,4-dichloroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845801
(Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108833823
4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906
(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
CID 108820383

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid (CID 108845154) is 6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid is Cc1cccc(N/C=C(/C#N)C(=O)NCCCCCC(=O)O)c1.
What is the InChIKey of 6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is ZINBKOJCZRKDOS-OWBHPGMISA-N. The full InChI is InChI=1S/C17H21N3O3/c1-13-6-5-7-15(10-13)20-12-14(11-18)17(23)19-9-4-2-3-8-16(21)22/h5-7,10,12,20H,2-4,8-9H2,1H3,(H,19,23)(H,21,22)/b14-12-.
What are the key properties of 6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid?
6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 108845154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).