4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid

C18H23N3O5 — CID 108845840

IUPAC4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)NCCCC(=O)O)cc1OC
InChIInChI=1S/C18H23N3O5/c1-25-15-6-5-13(10-16(15)26-2)7-9-20-12-14(11-19)18(24)21-8-3-4-17(22)23/h5-6,10,12,20H,3-4,7-9H2,1-2H3,(H,21,24)(H,22,23)/b14-12-
InChIKeyMCRHVNNYCYYDHW-OWBHPGMISA-N
MW361.40 g/mol
LogP1.22
Rot. Bonds11

About 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid

4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid (PubChem CID 108845840) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid
PubChem CID108845840
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)NCCCC(=O)O)cc1OC
InChIInChI=1S/C18H23N3O5/c1-25-15-6-5-13(10-16(15)26-2)7-9-20-12-14(11-19)18(24)21-8-3-4-17(22)23/h5-6,10,12,20H,3-4,7-9H2,1-2H3,(H,21,24)(H,22,23)/b14-12-
InChIKeyMCRHVNNYCYYDHW-OWBHPGMISA-N
XLogP1.22
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836570
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820951
(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
CID 108828035
6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845381
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylamino]prop-2-enamide
CID 108836471
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-morpholin-4-ylethylamino)prop-2-enamide
CID 108836269
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836279
(Z)-3-(4-aminoanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836148
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857766
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzamide
CID 108836388

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid (CID 108845840) is 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid is COc1ccc(CCN/C=C(/C#N)C(=O)NCCCC(=O)O)cc1OC.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid?
The InChIKey is MCRHVNNYCYYDHW-OWBHPGMISA-N. The full InChI is InChI=1S/C18H23N3O5/c1-25-15-6-5-13(10-16(15)26-2)7-9-20-12-14(11-19)18(24)21-8-3-4-17(22)23/h5-6,10,12,20H,3-4,7-9H2,1-2H3,(H,21,24)(H,22,23)/b14-12-.
What are the key properties of 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid has a molecular weight of 361.40 g/mol, XLogP of 1.22, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108845840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).