[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate

C20H21ClN2O4 — CID 18169997

IUPAC[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate
SMILESCC(=O)Nc1c(C)cccc1C(=O)OCC(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O4/c1-13-6-4-9-17(19(13)22-14(2)24)20(26)27-12-18(25)23(3)11-15-7-5-8-16(21)10-15/h4-10H,11-12H2,1-3H3,(H,22,24)
InChIKeyMEAHJJQLBUKWPI-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.42
Rot. Bonds6

About [2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate

[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate (PubChem CID 18169997) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate
PubChem CID18169997
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate
SMILESCC(=O)Nc1c(C)cccc1C(=O)OCC(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C20H21ClN2O4/c1-13-6-4-9-17(19(13)22-14(2)24)20(26)27-12-18(25)23(3)11-15-7-5-8-16(21)10-15/h4-10H,11-12H2,1-3H3,(H,22,24)
InChIKeyMEAHJJQLBUKWPI-UHFFFAOYSA-N
XLogP3.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624897
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342217
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847610
[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 9288001
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347734
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289386
[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634731
2-(4-bromophenoxy)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 112792407
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55397033
3-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 64685066
N-[(3-chlorophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60685725
N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-propoxyphenoxy)acetamide
CID 112792298

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate?
The IUPAC name of [2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate (CID 18169997) is [2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate.
What is the SMILES notation for [2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate?
The canonical SMILES for [2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate is CC(=O)Nc1c(C)cccc1C(=O)OCC(=O)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of [2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate?
The InChIKey is MEAHJJQLBUKWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-13-6-4-9-17(19(13)22-14(2)24)20(26)27-12-18(25)23(3)11-15-7-5-8-16(21)10-15/h4-10H,11-12H2,1-3H3,(H,22,24).
What are the key properties of [2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate?
[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate has a molecular weight of 388.85 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-3-methylbenzoate is sourced from PubChem (CID 18169997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).