methyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate

C14H18BrNO3 — CID 75507578

IUPACmethyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(C)cc(C)c1Br
InChIInChI=1S/C14H18BrNO3/c1-9-7-10(2)13(15)11(8-9)14(18)16-6-4-5-12(17)19-3/h7-8H,4-6H2,1-3H3,(H,16,18)
InChIKeyBBJGKYNXNKRKES-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.75
Rot. Bonds5

About methyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate

methyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate (PubChem CID 75507578) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate
PubChem CID75507578
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(C)cc(C)c1Br
InChIInChI=1S/C14H18BrNO3/c1-9-7-10(2)13(15)11(8-9)14(18)16-6-4-5-12(17)19-3/h7-8H,4-6H2,1-3H3,(H,16,18)
InChIKeyBBJGKYNXNKRKES-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate
CID 113241279
methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate
CID 67654054
N-(3-hydroxypropyl)-2-methoxy-3,5-dimethylbenzamide
CID 96661449
methyl 7-[(5-amino-2-methylbenzoyl)amino]heptanoate
CID 120619661
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate
CID 91659527
methyl 6-[(5-amino-2-methylbenzoyl)amino]hexanoate;hydrochloride
CID 120617889
methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate
CID 54920507
methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate
CID 103752037
methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
CID 114003913

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate?
The IUPAC name of methyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate (CID 75507578) is methyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate is COC(=O)CCCNC(=O)c1cc(C)cc(C)c1Br.
What is the InChIKey of methyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate?
The InChIKey is BBJGKYNXNKRKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-7-10(2)13(15)11(8-9)14(18)16-6-4-5-12(17)19-3/h7-8H,4-6H2,1-3H3,(H,16,18).
What are the key properties of methyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate?
methyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate has a molecular weight of 328.21 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromo-3,5-dimethylbenzoyl)amino]butanoate is sourced from PubChem (CID 75507578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).