(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide

C18H22ClN3O — CID 108831657

IUPAC(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide
SMILESN#C/C(=C/NCCc1ccccc1Cl)C(=O)NC1CCCCC1
InChIInChI=1S/C18H22ClN3O/c19-17-9-5-4-6-14(17)10-11-21-13-15(12-20)18(23)22-16-7-2-1-3-8-16/h4-6,9,13,16,21H,1-3,7-8,10-11H2,(H,22,23)/b15-13-
InChIKeyRJXMWBORLNURRV-SQFISAMPSA-N
MW331.85 g/mol
LogP3.33
Rot. Bonds6

About (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide

(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 108831657) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID108831657
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide
SMILESN#C/C(=C/NCCc1ccccc1Cl)C(=O)NC1CCCCC1
InChIInChI=1S/C18H22ClN3O/c19-17-9-5-4-6-14(17)10-11-21-13-15(12-20)18(23)22-16-7-2-1-3-8-16/h4-6,9,13,16,21H,1-3,7-8,10-11H2,(H,22,23)/b15-13-
InChIKeyRJXMWBORLNURRV-SQFISAMPSA-N
XLogP3.33
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.33
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)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862565
(Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108862776
(Z)-3-(2-chloroethylamino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831425
(Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108862853
(Z)-3-(benzylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835467
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849482
(Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835499
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832030
(Z)-2-cyano-N-cyclopentyl-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108835664
(Z)-2-cyano-N-cyclohexyl-3-(2,6-diethylanilino)prop-2-enamide
CID 108831412
(Z)-N-(4-amino-2-chlorophenyl)-3-[2-(2-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108859883
(Z)-2-cyano-N-cyclopentyl-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108835739

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide (CID 108831657) is (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide is N#C/C(=C/NCCc1ccccc1Cl)C(=O)NC1CCCCC1.
What is the InChIKey of (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is RJXMWBORLNURRV-SQFISAMPSA-N. The full InChI is InChI=1S/C18H22ClN3O/c19-17-9-5-4-6-14(17)10-11-21-13-15(12-20)18(23)22-16-7-2-1-3-8-16/h4-6,9,13,16,21H,1-3,7-8,10-11H2,(H,22,23)/b15-13-.
What are the key properties of (Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide?
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 331.85 g/mol, XLogP of 3.33, 6 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-cyclohexylprop-2-enamide is sourced from PubChem (CID 108831657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).