methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate

C13H16Cl2N2O3 — CID 103858616

IUPACmethyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c1-17(5-3-4-12(18)20-2)13(19)16-11-7-9(14)6-10(15)8-11/h6-8H,3-5H2,1-2H3,(H,16,19)
InChIKeyNKCZRHNFINMERJ-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.41
Rot. Bonds5

About methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate

methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate (PubChem CID 103858616) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate
PubChem CID103858616
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Namemethyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c1-17(5-3-4-12(18)20-2)13(19)16-11-7-9(14)6-10(15)8-11/h6-8H,3-5H2,1-2H3,(H,16,19)
InChIKeyNKCZRHNFINMERJ-UHFFFAOYSA-N
XLogP3.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
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CID 3596842
3-[(3-bromo-5-chlorophenyl)carbamoyl-methylamino]propanoic acid
CID 122080167
methyl 5-(3-chloro-5-fluoroanilino)-5-oxopentanoate
CID 86817129
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
methyl 4-[ethylcarbamoyl(methyl)amino]butanoate
CID 60970924
methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate
CID 78994174
methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate
CID 78850133
methyl 4-[tert-butylcarbamoyl(methyl)amino]butanoate
CID 55028566
methyl 4-[(4-chloro-1-ethylpyrrole-2-carbonyl)-methylamino]butanoate
CID 55006063
N'-butyl-N-(3,5-dichlorophenyl)-N'-methylpropanediamide
CID 108952098
methyl 4-(5-chloro-2-fluoro-N-methylanilino)butanoate
CID 115233388

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate (CID 103858616) is methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate is COC(=O)CCCN(C)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate?
The InChIKey is NKCZRHNFINMERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-17(5-3-4-12(18)20-2)13(19)16-11-7-9(14)6-10(15)8-11/h6-8H,3-5H2,1-2H3,(H,16,19).
What are the key properties of methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate?
methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate has a molecular weight of 319.19 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dichlorophenyl)carbamoyl-methylamino]butanoate is sourced from PubChem (CID 103858616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).