methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate

C14H18BrNO3 — CID 115187958

IUPACmethyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate
SMILESCCC(C(=O)NCCc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C14H18BrNO3/c1-3-12(14(18)19-2)13(17)16-9-8-10-4-6-11(15)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyNATKJBAVYFASMC-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.31
Rot. Bonds6

About methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate

methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate (PubChem CID 115187958) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate
PubChem CID115187958
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate
SMILESCCC(C(=O)NCCc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C14H18BrNO3/c1-3-12(14(18)19-2)13(17)16-9-8-10-4-6-11(15)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyNATKJBAVYFASMC-UHFFFAOYSA-N
XLogP2.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-bromophenyl)ethyl]-2-cyanobutanamide
CID 115188383
(2S)-2-amino-N-[2-(4-bromophenyl)ethyl]-4-methylpentanamide
CID 94721387
methyl 2-[2-(5-methylfuran-2-yl)ethylcarbamoyl]butanoate
CID 115187971
1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 108902377
2-[2-(5-bromo-2-methylphenyl)ethylcarbamoyl]butanoic acid
CID 115186061
1-[2-(4-bromophenyl)ethyl]-3-(2-methoxyethoxymethyl)urea
CID 108894589
3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride
CID 119709695
2-amino-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 43649353
N-[2-(4-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 4271588
N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
CID 115176509
potassium;2-[(4-bromophenyl)methyl]propanedioic acid;dimethyl 2-[(4-bromophenyl)methyl]propanedioate;hydroxide
CID 158415250
N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925228

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate?
The IUPAC name of methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate (CID 115187958) is methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate.
What is the SMILES notation for methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate?
The canonical SMILES for methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate is CCC(C(=O)NCCc1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate?
The InChIKey is NATKJBAVYFASMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-3-12(14(18)19-2)13(17)16-9-8-10-4-6-11(15)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate?
methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate has a molecular weight of 328.21 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-bromophenyl)ethylcarbamoyl]butanoate is sourced from PubChem (CID 115187958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).