N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide

C14H20BrNO3 — CID 114316944

IUPACN-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCC(C)CCBr)c1
InChIInChI=1S/C14H20BrNO3/c1-10(4-5-15)9-16-14(17)11-6-12(18-2)8-13(7-11)19-3/h6-8,10H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyNTQZOUBHHNHJNS-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.85
Rot. Bonds7

About N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide

N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide (PubChem CID 114316944) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide
PubChem CID114316944
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC NameN-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCC(C)CCBr)c1
InChIInChI=1S/C14H20BrNO3/c1-10(4-5-15)9-16-14(17)11-6-12(18-2)8-13(7-11)19-3/h6-8,10H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyNTQZOUBHHNHJNS-UHFFFAOYSA-N
XLogP2.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide 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-(3-amino-2-methylpropyl)-3,5-dimethoxybenzamide;hydrochloride
CID 119996429
N-(4-bromo-2-methylbutyl)-3,4,5-trifluorobenzamide
CID 113276142
N-(4-bromo-2-methylbutyl)-3-(difluoromethoxy)benzamide
CID 114316820
N-(4-bromo-2-methylbutyl)naphthalene-2-carboxamide
CID 114316931
3-[(3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66167276
N-(2-aminopentyl)-3,5-dimethoxybenzamide
CID 115737673
N-(4-chloropentyl)-3,5-dimethoxybenzamide
CID 106130065
N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide
CID 106156481
3,5-dimethoxy-N-(2-phenylpropyl)benzamide
CID 42890141
N-ethyl-3,5-dimethoxybenzamide
CID 4286127
3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62663294
4-[(3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80539032

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide?
The IUPAC name of N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide (CID 114316944) is N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide.
What is the SMILES notation for N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide?
The canonical SMILES for N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCC(C)CCBr)c1.
What is the InChIKey of N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide?
The InChIKey is NTQZOUBHHNHJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-10(4-5-15)9-16-14(17)11-6-12(18-2)8-13(7-11)19-3/h6-8,10H,4-5,9H2,1-3H3,(H,16,17).
What are the key properties of N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide?
N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide has a molecular weight of 330.22 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylbutyl)-3,5-dimethoxybenzamide is sourced from PubChem (CID 114316944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).