methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate

C13H16BrNO4 — CID 113241279

IUPACmethyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C13H16BrNO4/c1-18-11-6-5-9(14)8-10(11)13(17)15-7-3-4-12(16)19-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyUEYDPSKKLMUUTN-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.14
Rot. Bonds6

About methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate

methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate (PubChem CID 113241279) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate
PubChem CID113241279
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Namemethyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C13H16BrNO4/c1-18-11-6-5-9(14)8-10(11)13(17)15-7-3-4-12(16)19-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyUEYDPSKKLMUUTN-UHFFFAOYSA-N
XLogP2.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[8-[(5-bromo-2-methoxybenzoyl)amino]octyl]-2-methoxybenzamide
CID 17233433
5-bromo-N-heptyl-2-methoxybenzamide
CID 17094234
5-bromo-N-[3-(4-hydroxyphenyl)propyl]-2-methoxybenzamide
CID 110611985
5-bromo-2-methoxy-N-(2-phenylethyl)benzamide
CID 17094208
N-(4-bromobutyl)-2-methoxy-5-methylbenzamide
CID 106846001
5-bromo-N-[3-[(5-bromo-2-butoxybenzoyl)amino]propyl]-2-butoxybenzamide
CID 17350650
5-bromo-N-[2-[2-(diethylamino)ethoxy]ethyl]-2-methoxybenzamide
CID 110612673
5-bromo-N-(3-hydroxy-2-methylpropyl)-2-methoxybenzamide
CID 113278453
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate
CID 3803342
5-bromo-2-methoxy-N'-methylbenzohydrazide
CID 116846857
4-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzamide
CID 78994367

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate?
The IUPAC name of methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate (CID 113241279) is methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate is COC(=O)CCCNC(=O)c1cc(Br)ccc1OC.
What is the InChIKey of methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate?
The InChIKey is UEYDPSKKLMUUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-18-11-6-5-9(14)8-10(11)13(17)15-7-3-4-12(16)19-2/h5-6,8H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate?
methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate has a molecular weight of 330.18 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate is sourced from PubChem (CID 113241279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).