N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide

C33H45NO — CID 54531392

IUPACN-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide
SMILESCCCCCCCCC=CCCCCCC#CC(=O)NC(Cc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C33H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33(35)34-32(31-21-18-17-19-22-31)28-30-26-24-29(2)25-27-30/h10-11,17-19,21-22,24-27,32H,3-9,12-16,28H2,1-2H3,(H,34,35)
InChIKeyYWUVDWBQTGFQMP-UHFFFAOYSA-N
MW471.73 g/mol
LogP8.66
Rot. Bonds16

About N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide

N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide (PubChem CID 54531392) has the molecular formula C33H45NO and a molecular weight of 471.73 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide
PubChem CID54531392
Molecular FormulaC33H45NO
Molecular Weight471.73 g/mol
Exact Mass471.35
IUPAC NameN-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide
SMILESCCCCCCCCC=CCCCCCC#CC(=O)NC(Cc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C33H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33(35)34-32(31-21-18-17-19-22-31)28-30-26-24-29(2)25-27-30/h10-11,17-19,21-22,24-27,32H,3-9,12-16,28H2,1-2H3,(H,34,35)
InChIKeyYWUVDWBQTGFQMP-UHFFFAOYSA-N
XLogP8.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.73
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide
CID 6436044
(Z)-N-(1-phenylethyl)icos-11-en-2-ynamide
CID 70506043
N-(1,3-diphenylpropan-2-yl)icos-7-en-2-ynamide
CID 54169500
(Z)-N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-1-amine
CID 141216590
3-[dimethyl(octyl)silyl]-N-[2-(4-methylphenyl)-1-phenylethyl]prop-2-enamide
CID 54381001
3-[decyl(dimethyl)-λ4-sulfanyl]-N-[2-(4-methylphenyl)-1-phenylethyl]propanamide
CID 130246328
N-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-octoxyphenyl)acetamide
CID 67913722
N-(1,2-diphenylethyl)pentanamide
CID 134014505
1-phenyloctylcarbamic acid
CID 90271204
N-[2-(4-methylphenyl)-1-phenylethyl]propan-1-amine
CID 43494855
1-phenylnonylcarbamic acid
CID 67252081
(9Z,12E)-N-[(1R)-1-phenylethyl]octadeca-9,12-dienamide
CID 71588891

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide?
The IUPAC name of N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide (CID 54531392) is N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide.
What is the SMILES notation for N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide?
The canonical SMILES for N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide is CCCCCCCCC=CCCCCCC#CC(=O)NC(Cc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide?
The InChIKey is YWUVDWBQTGFQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33(35)34-32(31-21-18-17-19-22-31)28-30-26-24-29(2)25-27-30/h10-11,17-19,21-22,24-27,32H,3-9,12-16,28H2,1-2H3,(H,34,35).
What are the key properties of N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide?
N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide has a molecular weight of 471.73 g/mol, XLogP of 8.66, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide is sourced from PubChem (CID 54531392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).