(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide

C22H24ClN3O — CID 108849482

IUPAC(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\NCCc1ccccc1Cl
InChIInChI=1S/C22H24ClN3O/c1-3-16-9-7-10-17(4-2)21(16)26-22(27)19(14-24)15-25-13-12-18-8-5-6-11-20(18)23/h5-11,15,25H,3-4,12-13H2,1-2H3,(H,26,27)/b19-15-
InChIKeyLCJFZFXOGPLEBU-CYVLTUHYSA-N
MW381.91 g/mol
LogP4.64
Rot. Bonds8

About (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide

(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide (PubChem CID 108849482) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
PubChem CID108849482
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\NCCc1ccccc1Cl
InChIInChI=1S/C22H24ClN3O/c1-3-16-9-7-10-17(4-2)21(16)26-22(27)19(14-24)15-25-13-12-18-8-5-6-11-20(18)23/h5-11,15,25H,3-4,12-13H2,1-2H3,(H,26,27)/b19-15-
InChIKeyLCJFZFXOGPLEBU-CYVLTUHYSA-N
XLogP4.64
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-N-(2-ethyl-6-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108850971
(Z)-N-(4-amino-2-chlorophenyl)-3-[2-(2-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108859883
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108849486
(Z)-2-cyano-3-[2-(diethylamino)ethylamino]-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849305
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(2-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826083
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(propylamino)prop-2-enamide
CID 108850646
ethyl 3-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108849464
(Z)-3-[2-(2-bromophenyl)ethylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824592
(Z)-3-[2-(2-chlorophenyl)ethylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 108859168
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide
CID 108831657
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108850992
(Z)-3-(3-chloroanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849262

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide (CID 108849482) is (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide is CCc1cccc(CC)c1NC(=O)/C(C#N)=C\NCCc1ccccc1Cl.
What is the InChIKey of (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The InChIKey is LCJFZFXOGPLEBU-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-3-16-9-7-10-17(4-2)21(16)26-22(27)19(14-24)15-25-13-12-18-8-5-6-11-20(18)23/h5-11,15,25H,3-4,12-13H2,1-2H3,(H,26,27)/b19-15-.
What are the key properties of (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide has a molecular weight of 381.91 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide is sourced from PubChem (CID 108849482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).