3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide

C21H27NO5 — CID 113101112

IUPAC3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide
SMILESCOc1cc(C(=O)NCCOc2c(C)ccc(C)c2C)cc(OC)c1OC
InChIInChI=1S/C21H27NO5/c1-13-7-8-14(2)19(15(13)3)27-10-9-22-21(23)16-11-17(24-4)20(26-6)18(12-16)25-5/h7-8,11-12H,9-10H2,1-6H3,(H,22,23)
InChIKeyXREPPERBXIWOCK-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.45
Rot. Bonds8

About 3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide

3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide (PubChem CID 113101112) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide
PubChem CID113101112
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide
SMILESCOc1cc(C(=O)NCCOc2c(C)ccc(C)c2C)cc(OC)c1OC
InChIInChI=1S/C21H27NO5/c1-13-7-8-14(2)19(15(13)3)27-10-9-22-21(23)16-11-17(24-4)20(26-6)18(12-16)25-5/h7-8,11-12H,9-10H2,1-6H3,(H,22,23)
InChIKeyXREPPERBXIWOCK-UHFFFAOYSA-N
XLogP3.45
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide
CID 113101108
N-[2-(4-chlorophenoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 2295339
N-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dimethoxybenzamide
CID 2173279
3,4,5-trimethoxy-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174588
N-[2-(2-ethylphenoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 113099864
3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100338
methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
N-[2-(2-bromoethoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 114309219
N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-3,4,5-trimethoxybenzamide
CID 108538120
3,4-dimethoxy-N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]benzamide
CID 108537745
N-[2-(2,3-dimethoxyphenoxy)ethyl]-3,5-dimethoxybenzamide
CID 113101923
2-(2-methoxyphenoxy)-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101132

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide (CID 113101112) is 3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide is COc1cc(C(=O)NCCOc2c(C)ccc(C)c2C)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide?
The InChIKey is XREPPERBXIWOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-13-7-8-14(2)19(15(13)3)27-10-9-22-21(23)16-11-17(24-4)20(26-6)18(12-16)25-5/h7-8,11-12H,9-10H2,1-6H3,(H,22,23).
What are the key properties of 3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide?
3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide has a molecular weight of 373.45 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzamide is sourced from PubChem (CID 113101112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).