methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate

C13H15BrClNO3 — CID 78850133

IUPACmethyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H15BrClNO3/c1-16(7-3-4-12(17)19-2)13(18)10-8-9(15)5-6-11(10)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNVJCIJDAPZGLME-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.13
Rot. Bonds5

About methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate

methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate (PubChem CID 78850133) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate
PubChem CID78850133
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Namemethyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H15BrClNO3/c1-16(7-3-4-12(17)19-2)13(18)10-8-9(15)5-6-11(10)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNVJCIJDAPZGLME-UHFFFAOYSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
methyl 3-[(5-chloro-2-methylbenzoyl)-methylamino]propanoate
CID 113329866
methyl 4-[(5-amino-2-bromo-4-fluorobenzoyl)-methylamino]butanoate
CID 62816474
methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate
CID 61109630
methyl 4-[(2-bromo-5-methylthiophene-3-carbonyl)-methylamino]butanoate
CID 75426660
2-bromo-5-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
CID 103611936
2-bromo-5-chloro-N,N-dimethylbenzamide
CID 78851053
methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate
CID 66484508
methyl 4-(5-chloro-2-fluoro-N-methylanilino)butanoate
CID 115233388
methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
CID 102705214
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate (CID 78850133) is methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1cc(Cl)ccc1Br.
What is the InChIKey of methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate?
The InChIKey is NVJCIJDAPZGLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-16(7-3-4-12(17)19-2)13(18)10-8-9(15)5-6-11(10)14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate?
methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate has a molecular weight of 348.62 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate is sourced from PubChem (CID 78850133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).