ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate

C13H15BrClNO3 — CID 122136457

IUPACethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate
SMILESCCOC(=O)CC(C)NC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C13H15BrClNO3/c1-3-19-11(17)7-8(2)16-13(18)9-5-4-6-10(14)12(9)15/h4-6,8H,3,7H2,1-2H3,(H,16,18)
InChIKeyDLDYCMQHAZDYGI-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.17
Rot. Bonds5

About ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate

ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate (PubChem CID 122136457) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate
PubChem CID122136457
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Nameethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate
SMILESCCOC(=O)CC(C)NC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C13H15BrClNO3/c1-3-19-11(17)7-8(2)16-13(18)9-5-4-6-10(14)12(9)15/h4-6,8H,3,7H2,1-2H3,(H,16,18)
InChIKeyDLDYCMQHAZDYGI-UHFFFAOYSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide
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5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid
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3-bromo-2-chloro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
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ethyl 3-(2,6-dibromoanilino)butanoate
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ethyl 3-(3-bromo-2-methylanilino)butanoate
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3-bromo-2-chloro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107860048
3-bromo-2-chloro-N-(1-methoxypentan-2-yl)benzamide
CID 113402978
3-bromo-2-chloro-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
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3-bromo-2-chloro-N-[1-(4-methoxyphenyl)ethyl]benzamide
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3-bromo-2-chloro-N-(2,2-dimethylbutyl)benzamide
CID 103461936

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate?
The IUPAC name of ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate (CID 122136457) is ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate?
The canonical SMILES for ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate is CCOC(=O)CC(C)NC(=O)c1cccc(Br)c1Cl.
What is the InChIKey of ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate?
The InChIKey is DLDYCMQHAZDYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-3-19-11(17)7-8(2)16-13(18)9-5-4-6-10(14)12(9)15/h4-6,8H,3,7H2,1-2H3,(H,16,18).
What are the key properties of ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate?
ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate has a molecular weight of 348.62 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-bromo-2-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 122136457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).