(9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide

C33H47NO — CID 6436044

IUPAC(9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C33H47NO/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/h7-8,10-11,17-19,21-22,24-27,32H,3-6,9,12-16,20,23,28H2,1-2H3,(H,34,35)/b8-7-,11-10-/t32-/m0/s1
InChIKeyGSPPFJJUCULBDC-FOCYRBLYSA-N
MW473.75 g/mol
LogP9.21
Rot. Bonds18

About (9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide

(9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide (PubChem CID 6436044) has the molecular formula C33H47NO and a molecular weight of 473.75 g/mol. Its IUPAC name is (9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide
PubChem CID6436044
Molecular FormulaC33H47NO
Molecular Weight473.75 g/mol
Exact Mass473.37
IUPAC Name(9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C33H47NO/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/h7-8,10-11,17-19,21-22,24-27,32H,3-6,9,12-16,20,23,28H2,1-2H3,(H,34,35)/b8-7-,11-10-/t32-/m0/s1
InChIKeyGSPPFJJUCULBDC-FOCYRBLYSA-N
XLogP9.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 59.21
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'}

Analyze (9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide with MolForge

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Related Compounds

N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-2-ynamide
CID 54531392
3-[decyl(dimethyl)-λ4-sulfanyl]-N-[2-(4-methylphenyl)-1-phenylethyl]propanamide
CID 130246328
N-(1,2-diphenylethyl)pentanamide
CID 134014505
(Z)-N-[2-(4-methylphenyl)-1-phenylethyl]octadec-9-en-1-amine
CID 141216590
(9Z,12E)-N-[(1R)-1-phenylethyl]octadeca-9,12-dienamide
CID 71588891
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
N-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-octoxyphenyl)acetamide
CID 67913722
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
[(2R)-2-(dodecanoylamino)-2-phenylethyl]carbamic acid
CID 67913525
N-(2-chloro-1-phenylethyl)octanamide
CID 113272309
3-[dimethyl(octyl)silyl]-N-[2-(4-methylphenyl)-1-phenylethyl]prop-2-enamide
CID 54381001
6-amino-N-(1,2-diphenylethyl)hexanamide
CID 42792343

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide (CID 6436044) is (9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of (9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide?
The InChIKey is GSPPFJJUCULBDC-FOCYRBLYSA-N. The full InChI is InChI=1S/C33H47NO/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/h7-8,10-11,17-19,21-22,24-27,32H,3-6,9,12-16,20,23,28H2,1-2H3,(H,34,35)/b8-7-,11-10-/t32-/m0/s1.
What are the key properties of (9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide?
(9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide has a molecular weight of 473.75 g/mol, XLogP of 9.21, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[(1S)-2-(4-methylphenyl)-1-phenylethyl]octadeca-9,12-dienamide is sourced from PubChem (CID 6436044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).