methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate

C13H16BrClN2O3 — CID 62012088

IUPACmethyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)CC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H16BrClN2O3/c1-17(6-5-13(19)20-2)8-12(18)16-11-4-3-9(14)7-10(11)15/h3-4,7H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyPCGSIMWNFHDWTI-UHFFFAOYSA-N
MW363.64 g/mol
LogP2.54
Rot. Bonds6

About methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate

methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate (PubChem CID 62012088) has the molecular formula C13H16BrClN2O3 and a molecular weight of 363.64 g/mol. Its IUPAC name is methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate
PubChem CID62012088
Molecular FormulaC13H16BrClN2O3
Molecular Weight363.64 g/mol
Exact Mass362.00
IUPAC Namemethyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)CC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H16BrClN2O3/c1-17(6-5-13(19)20-2)8-12(18)16-11-4-3-9(14)7-10(11)15/h3-4,7H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyPCGSIMWNFHDWTI-UHFFFAOYSA-N
XLogP2.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565
N-(4-bromo-2-chlorophenyl)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 38344585
N-(4-bromo-2-chlorophenyl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]acetamide
CID 24566360
3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834103
methyl 3-[[2-(4-iodo-2-methylanilino)-2-oxoethyl]-methylamino]propanoate
CID 62010900
N-(4-bromo-2-chlorophenyl)-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]acetamide
CID 24566377
methyl 3-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011670
methyl 3-[[3-(2-chloroanilino)-3-oxopropyl]-methylamino]propanoate
CID 62012452
3-[[2-(4-amino-2-chloroanilino)-2-oxoethyl]-methylamino]-N-methylpropanamide
CID 106914665
N-(4-bromo-2-chlorophenyl)-2-hydroxyacetamide
CID 43558842
N-(4-amino-2-chlorophenyl)-2-[3-methoxypropyl(methyl)amino]acetamide
CID 62985316
2-[2-aminoethyl(methyl)amino]-N-(2,4-dibromophenyl)acetamide
CID 62687733

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate (CID 62012088) is methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate is COC(=O)CCN(C)CC(=O)Nc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate?
The InChIKey is PCGSIMWNFHDWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O3/c1-17(6-5-13(19)20-2)8-12(18)16-11-4-3-9(14)7-10(11)15/h3-4,7H,5-6,8H2,1-2H3,(H,16,18).
What are the key properties of methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate?
methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate has a molecular weight of 363.64 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-methylamino]propanoate is sourced from PubChem (CID 62012088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).