(Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide

C25H37N3O — CID 108862853

IUPAC(Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
SMILESCc1cccc(CCN/C=C(/C#N)C(=O)NC2CCCCCCCCCCC2)c1
InChIInChI=1S/C25H37N3O/c1-21-12-11-13-22(18-21)16-17-27-20-23(19-26)25(29)28-24-14-9-7-5-3-2-4-6-8-10-15-24/h11-13,18,20,24,27H,2-10,14-17H2,1H3,(H,28,29)/b23-20-
InChIKeyZYWSIVHDSGUNPZ-ATJXCDBQSA-N
MW395.59 g/mol
LogP5.32
Rot. Bonds6

About (Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide

(Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide (PubChem CID 108862853) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
PubChem CID108862853
Molecular FormulaC25H37N3O
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC Name(Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
SMILESCc1cccc(CCN/C=C(/C#N)C(=O)NC2CCCCCCCCCCC2)c1
InChIInChI=1S/C25H37N3O/c1-21-12-11-13-22(18-21)16-17-27-20-23(19-26)25(29)28-24-14-9-7-5-3-2-4-6-8-10-15-24/h11-13,18,20,24,27H,2-10,14-17H2,1H3,(H,28,29)/b23-20-
InChIKeyZYWSIVHDSGUNPZ-ATJXCDBQSA-N
XLogP5.32
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.32
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-cyclopentyl-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108835739
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-cyclohexylprop-2-enamide
CID 108831657
(Z)-3-(benzylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835467
6-[[(Z)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845381
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108843147
(Z)-3-(2-chloroethylamino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831425
(Z)-2-cyano-N-cyclododecyl-3-[2-(dimethylamino)ethylamino]prop-2-enamide
CID 108862743
N-cyclohexyl-2-[2-(3-methylphenyl)ethylamino]propanamide
CID 62313383
(Z)-2-cyano-N-cyclohexyl-3-(2,6-diethylanilino)prop-2-enamide
CID 108831412
N-cyclohexyl-2-(3-methylphenyl)acetamide
CID 6467373
(Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835499
(Z)-2-cyano-N-cyclododecyl-3-[2-(diethylamino)ethylamino]prop-2-enamide
CID 108862674

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide (CID 108862853) is (Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide is Cc1cccc(CCN/C=C(/C#N)C(=O)NC2CCCCCCCCCCC2)c1.
What is the InChIKey of (Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide?
The InChIKey is ZYWSIVHDSGUNPZ-ATJXCDBQSA-N. The full InChI is InChI=1S/C25H37N3O/c1-21-12-11-13-22(18-21)16-17-27-20-23(19-26)25(29)28-24-14-9-7-5-3-2-4-6-8-10-15-24/h11-13,18,20,24,27H,2-10,14-17H2,1H3,(H,28,29)/b23-20-.
What are the key properties of (Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide?
(Z)-2-cyano-N-cyclododecyl-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide has a molecular weight of 395.59 g/mol, XLogP of 5.32, 6 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-(3-methylphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108862853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).