(Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide

C23H42N4O — CID 108862694

IUPAC(Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide
SMILESCCN(CC)CCCN/C=C(/C#N)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C23H42N4O/c1-3-27(4-2)18-14-17-25-20-21(19-24)23(28)26-22-15-12-10-8-6-5-7-9-11-13-16-22/h20,22,25H,3-18H2,1-2H3,(H,26,28)/b21-20-
InChIKeyQGSSDMWNBTWQCA-MRCUWXFGSA-N
MW390.62 g/mol
LogP4.50
Rot. Bonds9

About (Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide

(Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide (PubChem CID 108862694) has the molecular formula C23H42N4O and a molecular weight of 390.62 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide
PubChem CID108862694
Molecular FormulaC23H42N4O
Molecular Weight390.62 g/mol
Exact Mass390.34
IUPAC Name(Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide
SMILESCCN(CC)CCCN/C=C(/C#N)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C23H42N4O/c1-3-27(4-2)18-14-17-25-20-21(19-24)23(28)26-22-15-12-10-8-6-5-7-9-11-13-16-22/h20,22,25H,3-18H2,1-2H3,(H,26,28)/b21-20-
InChIKeyQGSSDMWNBTWQCA-MRCUWXFGSA-N
XLogP4.50
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclododecyl-3-[2-(diethylamino)ethylamino]prop-2-enamide
CID 108862674
(Z)-2-cyano-N-cyclohexyl-3-(5-hydroxypentylamino)prop-2-enamide
CID 108831514
(Z)-2-cyano-N-cyclododecyl-3-[2-(dimethylamino)ethylamino]prop-2-enamide
CID 108862743
(Z)-2-cyano-N-cyclohexyl-3-(3-ethoxypropylamino)prop-2-enamide
CID 108831372
(Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835499
(Z)-2-cyano-N-cyclopentyl-3-(3-formamidopropylamino)prop-2-enamide
CID 108835621
(Z)-3-(2-chloroethylamino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831425
(Z)-2-cyano-N-cyclododecyl-3-(2-methylpropylamino)prop-2-enamide
CID 108862557
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518
4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid
CID 108845968
(Z)-2-cyano-N-cyclododecyl-3-(dibutylamino)prop-2-enamide
CID 108862693
(Z)-2-cyano-N-cyclopentyl-3-(diethylamino)prop-2-enamide
CID 108835592

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide (CID 108862694) is (Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide is CCN(CC)CCCN/C=C(/C#N)C(=O)NC1CCCCCCCCCCC1.
What is the InChIKey of (Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide?
The InChIKey is QGSSDMWNBTWQCA-MRCUWXFGSA-N. The full InChI is InChI=1S/C23H42N4O/c1-3-27(4-2)18-14-17-25-20-21(19-24)23(28)26-22-15-12-10-8-6-5-7-9-11-13-16-22/h20,22,25H,3-18H2,1-2H3,(H,26,28)/b21-20-.
What are the key properties of (Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide?
(Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide has a molecular weight of 390.62 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclododecyl-3-[3-(diethylamino)propylamino]prop-2-enamide is sourced from PubChem (CID 108862694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).