methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate

C14H18ClNO3 — CID 103777319

IUPACmethyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C14H18ClNO3/c1-10-9-11(15)6-7-12(10)14(18)16(2)8-4-5-13(17)19-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyZVRVFYNYIXQBCM-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.67
Rot. Bonds5

About methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate

methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate (PubChem CID 103777319) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
PubChem CID103777319
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Namemethyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C14H18ClNO3/c1-10-9-11(15)6-7-12(10)14(18)16(2)8-4-5-13(17)19-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyZVRVFYNYIXQBCM-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate
CID 78850133
methyl 3-[(5-chloro-2-methylbenzoyl)-methylamino]propanoate
CID 113329866
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203
methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate
CID 61109630
methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
CID 102705214
methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate
CID 54943134
methyl 4-[(2,3-dimethylbenzoyl)-methylamino]butanoate
CID 54943241
methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate
CID 66484508
methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate
CID 60724326
methyl 4-[(2-hydroxy-4-methoxybenzoyl)-methylamino]butanoate
CID 60715393
methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
CID 60947543

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate (CID 103777319) is methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1ccc(Cl)cc1C.
What is the InChIKey of methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate?
The InChIKey is ZVRVFYNYIXQBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-10-9-11(15)6-7-12(10)14(18)16(2)8-4-5-13(17)19-3/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate?
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate has a molecular weight of 283.76 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate is sourced from PubChem (CID 103777319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).