methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate

C20H21ClN2O4 — CID 113176531

IUPACmethyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CC(=O)N(C)Cc2ccccc2)C(C)=O)c1
InChIInChI=1S/C20H21ClN2O4/c1-14(24)23(18-11-16(20(26)27-3)9-10-17(18)21)13-19(25)22(2)12-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3
InChIKeyWEYYWNQFGRVAIL-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.14
Rot. Bonds6

About methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate

methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate (PubChem CID 113176531) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate
PubChem CID113176531
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Namemethyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CC(=O)N(C)Cc2ccccc2)C(C)=O)c1
InChIInChI=1S/C20H21ClN2O4/c1-14(24)23(18-11-16(20(26)27-3)9-10-17(18)21)13-19(25)22(2)12-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3
InChIKeyWEYYWNQFGRVAIL-UHFFFAOYSA-N
XLogP3.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[acetyl-[2-(N-ethylanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176562
methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate
CID 113176501
methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176520
ethyl 2-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]benzoate
CID 113180526
methyl 3-[acetyl-[2-(4-methylanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176551
methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062106
2-(N-acetyl-2-cyanoanilino)-N-benzyl-N-methylacetamide
CID 113180655
methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176515
methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate
CID 113176542
2-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide
CID 113179355
methyl 3-[acetyl-[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176577
2-[N-acetyl-2-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide
CID 113174995

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate (CID 113176531) is methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(N(CC(=O)N(C)Cc2ccccc2)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate?
The InChIKey is WEYYWNQFGRVAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-14(24)23(18-11-16(20(26)27-3)9-10-17(18)21)13-19(25)22(2)12-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate?
methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate has a molecular weight of 388.85 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113176531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).