N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide

C13H18BrNO3 — CID 114163322

IUPACN-(3-bromo-4-methoxybutyl)-3-methoxybenzamide
SMILESCOCC(Br)CCNC(=O)c1cccc(OC)c1
InChIInChI=1S/C13H18BrNO3/c1-17-9-11(14)6-7-15-13(16)10-4-3-5-12(8-10)18-2/h3-5,8,11H,6-7,9H2,1-2H3,(H,15,16)
InChIKeyZHTTUUKYRNQMDT-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.22
Rot. Bonds7

About N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide

N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide (PubChem CID 114163322) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-3-methoxybenzamide
PubChem CID114163322
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC NameN-(3-bromo-4-methoxybutyl)-3-methoxybenzamide
SMILESCOCC(Br)CCNC(=O)c1cccc(OC)c1
InChIInChI=1S/C13H18BrNO3/c1-17-9-11(14)6-7-15-13(16)10-4-3-5-12(8-10)18-2/h3-5,8,11H,6-7,9H2,1-2H3,(H,15,16)
InChIKeyZHTTUUKYRNQMDT-UHFFFAOYSA-N
XLogP2.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide
CID 106245278
N-(3-bromo-4-methoxybutyl)-3-methoxy-4-methylbenzamide
CID 106245135
N-(3-bromo-4-methoxybutyl)pyridine-3-carboxamide
CID 106244946
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
N-(3-hydroxy-3-phenylpropyl)-3-methoxybenzamide
CID 90499517
5-bromo-N-(3-bromo-4-methoxybutyl)thiophene-3-carboxamide
CID 106244834
N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide
CID 106244762
N-(6-bromohexyl)-3-methoxybenzamide
CID 114008510
N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244803
N-[2-(2,6-dimethylphenoxy)ethyl]-3-methoxybenzamide
CID 113100732
N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide
CID 106244860
N-[2-[(3-methoxybenzoyl)amino]ethyl]-3,4-dimethylbenzamide
CID 108539237

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide (CID 114163322) is N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide is COCC(Br)CCNC(=O)c1cccc(OC)c1.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide?
The InChIKey is ZHTTUUKYRNQMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-17-9-11(14)6-7-15-13(16)10-4-3-5-12(8-10)18-2/h3-5,8,11H,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide?
N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide has a molecular weight of 316.20 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide is sourced from PubChem (CID 114163322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).