3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide

C21H26ClNO5 — CID 8001354

IUPAC3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide
SMILESCCOc1c(Cl)cc(C(=O)N(C)CCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H26ClNO5/c1-6-28-20-16(22)12-15(13-19(20)27-5)21(24)23(2)10-9-14-7-8-17(25-3)18(11-14)26-4/h7-8,11-13H,6,9-10H2,1-5H3
InChIKeyFWKGNQJFMHXWDO-UHFFFAOYSA-N
MW407.89 g/mol
LogP4.08
Rot. Bonds9

About 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide

3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide (PubChem CID 8001354) has the molecular formula C21H26ClNO5 and a molecular weight of 407.89 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide
PubChem CID8001354
Molecular FormulaC21H26ClNO5
Molecular Weight407.89 g/mol
Exact Mass407.15
IUPAC Name3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide
SMILESCCOc1c(Cl)cc(C(=O)N(C)CCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H26ClNO5/c1-6-28-20-16(22)12-15(13-19(20)27-5)21(24)23(2)10-9-14-7-8-17(25-3)18(11-14)26-4/h7-8,11-13H,6,9-10H2,1-5H3
InChIKeyFWKGNQJFMHXWDO-UHFFFAOYSA-N
XLogP4.08
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-ethoxy-5-methoxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 26619232
3-chloro-N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methylbenzamide
CID 112790252
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methylbenzamide
CID 110287953
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethoxy-5-methoxy-N-methylbenzamide
CID 43010545
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-4-ethoxy-5-methoxy-N-methylbenzamide
CID 55344331
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376
3-chloro-N-[(4-ethylphenyl)methyl]-4,5-dimethoxy-N-methylbenzamide
CID 34889742
1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea
CID 115168646
5-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 9085023
3-chloro-N-[(4-fluorophenyl)methyl]-5-methoxy-N-methyl-4-propoxybenzamide
CID 112792591
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 18168727
3-chloro-4,5-dimethoxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 71856556

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide (CID 8001354) is 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide is CCOc1c(Cl)cc(C(=O)N(C)CCc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide?
The InChIKey is FWKGNQJFMHXWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO5/c1-6-28-20-16(22)12-15(13-19(20)27-5)21(24)23(2)10-9-14-7-8-17(25-3)18(11-14)26-4/h7-8,11-13H,6,9-10H2,1-5H3.
What are the key properties of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide?
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide has a molecular weight of 407.89 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 8001354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).