2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid

C17H21N3O3 — CID 108849220

IUPAC2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\NC(C)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-4-12-7-6-8-13(5-2)15(12)20-16(21)14(9-18)10-19-11(3)17(22)23/h6-8,10-11,19H,4-5H2,1-3H3,(H,20,21)(H,22,23)/b14-10-
InChIKeyFRKPJFWSGGFSJF-UVTDQMKNSA-N
MW315.37 g/mol
LogP2.22
Rot. Bonds7

About 2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid

2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid (PubChem CID 108849220) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid
PubChem CID108849220
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\NC(C)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-4-12-7-6-8-13(5-2)15(12)20-16(21)14(9-18)10-19-11(3)17(22)23/h6-8,10-11,19H,4-5H2,1-3H3,(H,20,21)(H,22,23)/b14-10-
InChIKeyFRKPJFWSGGFSJF-UVTDQMKNSA-N
XLogP2.22
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108816873
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849155
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849394
(Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849148
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108849253
2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108851831
4-[[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108849303
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-methoxyanilino)prop-2-enamide
CID 108849176
(Z)-2-cyano-3-[2-(diethylamino)ethylamino]-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849305
(Z)-2-cyano-3-(cyclododecylamino)-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849268
(Z)-3-(3-chloroanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849262
(Z)-2-cyano-3-(cyclohexylamino)-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849184

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid (CID 108849220) is 2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid is CCc1cccc(CC)c1NC(=O)/C(C#N)=C\NC(C)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid?
The InChIKey is FRKPJFWSGGFSJF-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-12-7-6-8-13(5-2)15(12)20-16(21)14(9-18)10-19-11(3)17(22)23/h6-8,10-11,19H,4-5H2,1-3H3,(H,20,21)(H,22,23)/b14-10-.
What are the key properties of 2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid?
2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid is sourced from PubChem (CID 108849220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).