(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide

C23H32ClN3O — CID 108862565

IUPAC(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide
SMILESN#C/C(=C/NCc1ccccc1Cl)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C23H32ClN3O/c24-22-15-11-10-12-19(22)17-26-18-20(16-25)23(28)27-21-13-8-6-4-2-1-3-5-7-9-14-21/h10-12,15,18,21,26H,1-9,13-14,17H2,(H,27,28)/b20-18-
InChIKeyQHBJWEZRQYSGEK-ZZEZOPTASA-N
MW401.98 g/mol
LogP5.63
Rot. Bonds5

About (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide

(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide (PubChem CID 108862565) has the molecular formula C23H32ClN3O and a molecular weight of 401.98 g/mol. Its IUPAC name is (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide
PubChem CID108862565
Molecular FormulaC23H32ClN3O
Molecular Weight401.98 g/mol
Exact Mass401.22
IUPAC Name(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide
SMILESN#C/C(=C/NCc1ccccc1Cl)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C23H32ClN3O/c24-22-15-11-10-12-19(22)17-26-18-20(16-25)23(28)27-21-13-8-6-4-2-1-3-5-7-9-14-21/h10-12,15,18,21,26H,1-9,13-14,17H2,(H,27,28)/b20-18-
InChIKeyQHBJWEZRQYSGEK-ZZEZOPTASA-N
XLogP5.63
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.98
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide
CID 108831657
(Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108862776
(Z)-2-cyano-N-cyclopentyl-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108835664
(Z)-3-(benzylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835467
(Z)-2-cyano-N-cyclohexyl-3-(2,6-diethylanilino)prop-2-enamide
CID 108831412
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825051
(Z)-3-(2-chloroethylamino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831425
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835417
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126196299
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833231
(Z)-3-(benzhydrylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835462
(Z)-2-cyano-N-cyclohexyl-3-(2,4-dichloroanilino)prop-2-enamide
CID 108831358

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide?
The IUPAC name of (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide (CID 108862565) is (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide.
What is the SMILES notation for (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide?
The canonical SMILES for (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide is N#C/C(=C/NCc1ccccc1Cl)C(=O)NC1CCCCCCCCCCC1.
What is the InChIKey of (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide?
The InChIKey is QHBJWEZRQYSGEK-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H32ClN3O/c24-22-15-11-10-12-19(22)17-26-18-20(16-25)23(28)27-21-13-8-6-4-2-1-3-5-7-9-14-21/h10-12,15,18,21,26H,1-9,13-14,17H2,(H,27,28)/b20-18-.
What are the key properties of (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide?
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide has a molecular weight of 401.98 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide is sourced from PubChem (CID 108862565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).