N,N-dioctyl-4,4,4-triphenylbut-2-enamide

C38H51NO — CID 67077012

IUPACN,N-dioctyl-4,4,4-triphenylbut-2-enamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)C=CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H51NO/c1-3-5-7-9-11-22-32-39(33-23-12-10-8-6-4-2)37(40)30-31-38(34-24-16-13-17-25-34,35-26-18-14-19-27-35)36-28-20-15-21-29-36/h13-21,24-31H,3-12,22-23,32-33H2,1-2H3
InChIKeyKAJOWWNERHRIDZ-UHFFFAOYSA-N
MW537.83 g/mol
LogP10.13
Rot. Bonds19

About N,N-dioctyl-4,4,4-triphenylbut-2-enamide

N,N-dioctyl-4,4,4-triphenylbut-2-enamide (PubChem CID 67077012) has the molecular formula C38H51NO and a molecular weight of 537.83 g/mol. Its IUPAC name is N,N-dioctyl-4,4,4-triphenylbut-2-enamide.

Molecular Properties

Compound NameN,N-dioctyl-4,4,4-triphenylbut-2-enamide
PubChem CID67077012
Molecular FormulaC38H51NO
Molecular Weight537.83 g/mol
Exact Mass537.40
IUPAC NameN,N-dioctyl-4,4,4-triphenylbut-2-enamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)C=CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H51NO/c1-3-5-7-9-11-22-32-39(33-23-12-10-8-6-4-2)37(40)30-31-38(34-24-16-13-17-25-34,35-26-18-14-19-27-35)36-28-20-15-21-29-36/h13-21,24-31H,3-12,22-23,32-33H2,1-2H3
InChIKeyKAJOWWNERHRIDZ-UHFFFAOYSA-N
XLogP10.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N,N-dioctyl-4,4,4-triphenylbut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N,N,N',N'-tetrahexylbut-2-enediamide
CID 91739801
(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide
CID 5353243
(Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid
CID 88519286
(E)-3-(2-aminophenyl)-N,N-dihexylprop-2-enamide
CID 11973969
3-(2,6-dichlorophenyl)-N,N-dihexylprop-2-enamide
CID 4626458
[[carboxy(tetratriacontyl)amino]-diphenylmethyl]-tetratriacontylcarbamic acid
CID 87081562
N-benzyl-N-pentylprop-2-enamide
CID 176825792
(Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
CID 18527110
CID 173332127
CID 173332127
1-nonadec-18-enyl-1-octadecyl-3-phenylurea
CID 174569581
N-methyl-N-octadecyl-3,3-diphenyl-3-phosphanylpropanamide
CID 67934360
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101

Frequently Asked Questions

What is the IUPAC name of N,N-dioctyl-4,4,4-triphenylbut-2-enamide?
The IUPAC name of N,N-dioctyl-4,4,4-triphenylbut-2-enamide (CID 67077012) is N,N-dioctyl-4,4,4-triphenylbut-2-enamide.
What is the SMILES notation for N,N-dioctyl-4,4,4-triphenylbut-2-enamide?
The canonical SMILES for N,N-dioctyl-4,4,4-triphenylbut-2-enamide is CCCCCCCCN(CCCCCCCC)C(=O)C=CC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-dioctyl-4,4,4-triphenylbut-2-enamide?
The InChIKey is KAJOWWNERHRIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51NO/c1-3-5-7-9-11-22-32-39(33-23-12-10-8-6-4-2)37(40)30-31-38(34-24-16-13-17-25-34,35-26-18-14-19-27-35)36-28-20-15-21-29-36/h13-21,24-31H,3-12,22-23,32-33H2,1-2H3.
What are the key properties of N,N-dioctyl-4,4,4-triphenylbut-2-enamide?
N,N-dioctyl-4,4,4-triphenylbut-2-enamide has a molecular weight of 537.83 g/mol, XLogP of 10.13, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctyl-4,4,4-triphenylbut-2-enamide is sourced from PubChem (CID 67077012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).