3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide

C14H17BrClNO2 — CID 102872904

IUPAC3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(CCCl)C2CCC2)cc1Br
InChIInChI=1S/C14H17BrClNO2/c1-19-13-6-5-10(9-12(13)15)14(18)17(8-7-16)11-3-2-4-11/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyKWMBXOUPBTYMJZ-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.69
Rot. Bonds5

About 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide

3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide (PubChem CID 102872904) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide
PubChem CID102872904
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Name3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(CCCl)C2CCC2)cc1Br
InChIInChI=1S/C14H17BrClNO2/c1-19-13-6-5-10(9-12(13)15)14(18)17(8-7-16)11-3-2-4-11/h5-6,9,11H,2-4,7-8H2,1H3
InChIKeyKWMBXOUPBTYMJZ-UHFFFAOYSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide 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

3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide
CID 102872550
N-(2-chloroethyl)-N-cyclopropyl-4-fluoro-3-methoxybenzamide
CID 81284079
3-bromo-N-(2-chloroethyl)-N-cyclohexyl-4-fluorobenzamide
CID 107956554
3-bromo-N-(2-chloroethyl)-4-methoxy-N-pentan-3-ylbenzamide
CID 63398339
4-bromo-N-(2-chloroethyl)-N-cyclopentylbenzamide
CID 63391545
3-bromo-N-(3-chloropropyl)-N-cyclobutyl-4-fluorobenzamide
CID 107956894
N-(2-chloroethyl)-N-cyclopropyl-3-methoxybenzamide
CID 63394478
3-bromo-N-(2-bromoethyl)-4-chloro-N-cyclopentylbenzamide
CID 107993678
2-bromo-N-(2-chloroethyl)-N-cyclopentyl-5-methoxybenzamide
CID 63391871
3,5-dibromo-N-(2-chloroethyl)-N-cyclobutylbenzamide
CID 107975422
N-(2-chloroethyl)-N-cyclopentyl-3,4-dihydroxybenzamide
CID 107728944
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 102684653

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide (CID 102872904) is 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide is COc1ccc(C(=O)N(CCCl)C2CCC2)cc1Br.
What is the InChIKey of 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide?
The InChIKey is KWMBXOUPBTYMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c1-19-13-6-5-10(9-12(13)15)14(18)17(8-7-16)11-3-2-4-11/h5-6,9,11H,2-4,7-8H2,1H3.
What are the key properties of 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide?
3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide has a molecular weight of 346.65 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methoxybenzamide is sourced from PubChem (CID 102872904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).