methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate

C19H21ClN2O3 — CID 47050174

IUPACmethyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)Nc1cccc(Cl)c1C)Cc1ccccc1
InChIInChI=1S/C19H21ClN2O3/c1-14-16(20)9-6-10-17(14)21-18(23)12-22(13-19(24)25-2)11-15-7-4-3-5-8-15/h3-10H,11-13H2,1-2H3,(H,21,23)
InChIKeyYQBHXWZXBZYCJG-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.26
Rot. Bonds7

About methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate

methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate (PubChem CID 47050174) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate
PubChem CID47050174
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Namemethyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)Nc1cccc(Cl)c1C)Cc1ccccc1
InChIInChI=1S/C19H21ClN2O3/c1-14-16(20)9-6-10-17(14)21-18(23)12-22(13-19(24)25-2)11-15-7-4-3-5-8-15/h3-10H,11-13H2,1-2H3,(H,21,23)
InChIKeyYQBHXWZXBZYCJG-UHFFFAOYSA-N
XLogP3.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[(4-bromophenyl)methyl-methylamino]-N-(3-chloro-2-methylphenyl)acetamide
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2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
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2-[benzyl(2-pyrrolidin-1-ylethyl)amino]-N-(2-chlorophenyl)acetamide;dihydrochloride
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N,N'-bis(3-chloro-2-methylphenyl)butanediamide
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CID 2472619

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate?
The IUPAC name of methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate (CID 47050174) is methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate?
The canonical SMILES for methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate is COC(=O)CN(CC(=O)Nc1cccc(Cl)c1C)Cc1ccccc1.
What is the InChIKey of methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate?
The InChIKey is YQBHXWZXBZYCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-14-16(20)9-6-10-17(14)21-18(23)12-22(13-19(24)25-2)11-15-7-4-3-5-8-15/h3-10H,11-13H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate?
methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate has a molecular weight of 360.84 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate is sourced from PubChem (CID 47050174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).