(E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide

C27H45NO4 — CID 14157094

IUPAC(E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)28-27-24(31-3)21-23(30-2)22-25(27)32-4/h12-13,21-22H,5-11,14-20H2,1-4H3,(H,28,29)/b13-12+
InChIKeyYYMMCKTYZLLVOG-OUKQBFOZSA-N
MW447.66 g/mol
LogP7.69
Rot. Bonds19

About (E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide

(E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide (PubChem CID 14157094) has the molecular formula C27H45NO4 and a molecular weight of 447.66 g/mol. Its IUPAC name is (E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide
PubChem CID14157094
Molecular FormulaC27H45NO4
Molecular Weight447.66 g/mol
Exact Mass447.33
IUPAC Name(E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)28-27-24(31-3)21-23(30-2)22-25(27)32-4/h12-13,21-22H,5-11,14-20H2,1-4H3,(H,28,29)/b13-12+
InChIKeyYYMMCKTYZLLVOG-OUKQBFOZSA-N
XLogP7.69
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide
CID 122327
N-(2,4-dimethoxyphenyl)-4-methylbenzamide
CID 710605
Butanamide, N-(2,4-dimethoxyphenyl)-3-oxo-
CID 85564
N-(2,4-dimethoxyphenyl)-3,5-dimethoxybenzamide
CID 2321450
1-(2,4-Dimethoxyphenyl)pyrrolidine-2,5-dione
CID 3584864
Acetamide, N-(2,4-dimethoxyphenyl)-
CID 89972
N-[4-(3-Methoxy-phenoxy)-phenyl]-butyramide
CID 9947753
N-(2,4-dimethoxyphenyl)oxolane-2-carboxamide
CID 2933135
N~1~,N~6~-bis(2,4-dimethoxyphenyl)hexanediamide
CID 4601418
4-((2,4-Dimethoxyphenyl)amino)-4-oxobut-2-enoic acid
CID 708945
N,N'-bis(2-methoxyphenyl)hexanediamide
CID 2165672
2,2-dimethyl-3-oxo-N-(2,4,6-trimethoxyphenyl)-tetradecanamide
CID 10048615

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide?
The IUPAC name of (E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide (CID 14157094) is (E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide.
What is the SMILES notation for (E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide?
The canonical SMILES for (E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(OC)cc(OC)cc1OC.
What is the InChIKey of (E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide?
The InChIKey is YYMMCKTYZLLVOG-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)28-27-24(31-3)21-23(30-2)22-25(27)32-4/h12-13,21-22H,5-11,14-20H2,1-4H3,(H,28,29)/b13-12+.
What are the key properties of (E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide?
(E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide has a molecular weight of 447.66 g/mol, XLogP of 7.69, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide is sourced from PubChem (CID 14157094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).