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

C18H23N3O3 — CID 108845370

IUPAC6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
SMILESCc1cccc(CN/C=C(/C#N)C(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C18H23N3O3/c1-14-6-5-7-15(10-14)12-20-13-16(11-19)18(24)21-9-4-2-3-8-17(22)23/h5-7,10,13,20H,2-4,8-9,12H2,1H3,(H,21,24)(H,22,23)/b16-13-
InChIKeyFTTPKGYRJNAPDN-SSZFMOIBSA-N
MW329.40 g/mol
LogP2.25
Rot. Bonds10

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

6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid (PubChem CID 108845370) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
PubChem CID108845370
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
SMILESCc1cccc(CN/C=C(/C#N)C(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C18H23N3O3/c1-14-6-5-7-15(10-14)12-20-13-16(11-19)18(24)21-9-4-2-3-8-17(22)23/h5-7,10,13,20H,2-4,8-9,12H2,1H3,(H,21,24)(H,22,23)/b16-13-
InChIKeyFTTPKGYRJNAPDN-SSZFMOIBSA-N
XLogP2.25
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.25
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-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid with MolForge

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Related Compounds

6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845381
6-[[(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845371
6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845154
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108837219
6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid
CID 108835113
6-[[(Z)-2-cyano-3-(2,4-dimethylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845152
(Z)-N-tert-butyl-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108837965
2-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
CID 108844997
4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846121
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836849
(Z)-N-(3-chlorophenyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108860605

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid (CID 108845370) is 6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid is Cc1cccc(CN/C=C(/C#N)C(=O)NCCCCCC(=O)O)c1.
What is the InChIKey of 6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid?
The InChIKey is FTTPKGYRJNAPDN-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-14-6-5-7-15(10-14)12-20-13-16(11-19)18(24)21-9-4-2-3-8-17(22)23/h5-7,10,13,20H,2-4,8-9,12H2,1H3,(H,21,24)(H,22,23)/b16-13-.
What are the key properties of 6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid?
6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.25, 10 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-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 108845370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).