4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid

C17H21N3O4 — CID 108847358

IUPAC4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\NCCCC(=O)O)cc1
InChIInChI=1S/C17H21N3O4/c1-12(13-5-7-15(24-2)8-6-13)20-17(23)14(10-18)11-19-9-3-4-16(21)22/h5-8,11-12,19H,3-4,9H2,1-2H3,(H,20,23)(H,21,22)/b14-11-
InChIKeySXCPYFKYZLYQDE-KAMYIIQDSA-N
MW331.37 g/mol
LogP1.73
Rot. Bonds9

About 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid

4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid (PubChem CID 108847358) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid
PubChem CID108847358
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\NCCCC(=O)O)cc1
InChIInChI=1S/C17H21N3O4/c1-12(13-5-7-15(24-2)8-6-13)20-17(23)14(10-18)11-19-9-3-4-16(21)22/h5-8,11-12,19H,3-4,9H2,1-2H3,(H,20,23)(H,21,22)/b14-11-
InChIKeySXCPYFKYZLYQDE-KAMYIIQDSA-N
XLogP1.73
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.73
H-Bond Donors ≤ 53
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'}

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Related Compounds

(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847536
(Z)-2-cyano-3-(ethylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847432
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847626
6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845124
3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817625
methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate
CID 108840193
(Z)-2-cyano-N-(1-phenylethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108840229
(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847476
(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847285
(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848831
ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108847299
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenylpropylamino)prop-2-enamide
CID 108847261

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid (CID 108847358) is 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid is COc1ccc(C(C)NC(=O)/C(C#N)=C\NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid?
The InChIKey is SXCPYFKYZLYQDE-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-12(13-5-7-15(24-2)8-6-13)20-17(23)14(10-18)11-19-9-3-4-16(21)22/h5-8,11-12,19H,3-4,9H2,1-2H3,(H,20,23)(H,21,22)/b14-11-.
What are the key properties of 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid is sourced from PubChem (CID 108847358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).