[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate

C20H22ClNO6 — CID 8611441

IUPAC[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(C)Cc2ccc(Cl)cc2)c(OC)c1OC
InChIInChI=1S/C20H22ClNO6/c1-22(11-13-5-7-14(21)8-6-13)17(23)12-28-20(24)15-9-10-16(25-2)19(27-4)18(15)26-3/h5-10H,11-12H2,1-4H3
InChIKeyOHLQAQSGMZHAAI-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.18
Rot. Bonds8

About [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 8611441) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID8611441
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(C)Cc2ccc(Cl)cc2)c(OC)c1OC
InChIInChI=1S/C20H22ClNO6/c1-22(11-13-5-7-14(21)8-6-13)17(23)12-28-20(24)15-9-10-16(25-2)19(27-4)18(15)26-3/h5-10H,11-12H2,1-4H3
InChIKeyOHLQAQSGMZHAAI-UHFFFAOYSA-N
XLogP3.18
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903773
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200721
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18080617
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765526
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 55372413
2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate
CID 7698513
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 4792667
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286288
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 55308044
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768987
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849856
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343215

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 8611441) is [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)N(C)Cc2ccc(Cl)cc2)c(OC)c1OC.
What is the InChIKey of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is OHLQAQSGMZHAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-22(11-13-5-7-14(21)8-6-13)17(23)12-28-20(24)15-9-10-16(25-2)19(27-4)18(15)26-3/h5-10H,11-12H2,1-4H3.
What are the key properties of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 407.85 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 8611441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).