(Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide

C23H32FN3O — CID 108862776

IUPAC(Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide
SMILESN#C/C(=C/NCc1ccccc1F)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C23H32FN3O/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-
InChIKeyMXEFFWAEPAFZJG-ZZEZOPTASA-N
MW385.53 g/mol
LogP5.11
Rot. Bonds5

About (Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide

(Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide (PubChem CID 108862776) has the molecular formula C23H32FN3O and a molecular weight of 385.53 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide
PubChem CID108862776
Molecular FormulaC23H32FN3O
Molecular Weight385.53 g/mol
Exact Mass385.25
IUPAC Name(Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide
SMILESN#C/C(=C/NCc1ccccc1F)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C23H32FN3O/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-
InChIKeyMXEFFWAEPAFZJG-ZZEZOPTASA-N
XLogP5.11
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.11
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-chlorophenyl)methylamino]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862565
(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-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide
CID 108862661
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide
CID 108831657
2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid
CID 108844185
(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190
(Z)-2-cyano-N-cyclohexyl-3-(2,6-diethylanilino)prop-2-enamide
CID 108831412
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855365
(Z)-2-cyano-N-cyclohexyl-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108831343
(Z)-2-cyano-N-cyclopentyl-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108835542
(Z)-3-(2-chloroethylamino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831425

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide (CID 108862776) is (Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide is N#C/C(=C/NCc1ccccc1F)C(=O)NC1CCCCCCCCCCC1.
What is the InChIKey of (Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide?
The InChIKey is MXEFFWAEPAFZJG-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H32FN3O/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)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide?
(Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide has a molecular weight of 385.53 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclododecyl-3-[(2-fluorophenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108862776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).