4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide

C17H26BrNO2 — CID 115369323

IUPAC4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide
SMILESCCCCCC(C)(C)CNC(=O)c1ccc(Br)cc1OC
InChIInChI=1S/C17H26BrNO2/c1-5-6-7-10-17(2,3)12-19-16(20)14-9-8-13(18)11-15(14)21-4/h8-9,11H,5-7,10,12H2,1-4H3,(H,19,20)
InChIKeyBEMVYTICKWQLML-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.79
Rot. Bonds8

About 4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide

4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide (PubChem CID 115369323) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide.

Molecular Properties

Compound Name4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide
PubChem CID115369323
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide
SMILESCCCCCC(C)(C)CNC(=O)c1ccc(Br)cc1OC
InChIInChI=1S/C17H26BrNO2/c1-5-6-7-10-17(2,3)12-19-16(20)14-9-8-13(18)11-15(14)21-4/h8-9,11H,5-7,10,12H2,1-4H3,(H,19,20)
InChIKeyBEMVYTICKWQLML-UHFFFAOYSA-N
XLogP4.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-methylpropyl)-4-bromo-2-methoxybenzamide
CID 81482472
4-bromo-2-methoxy-N-(2,2,3-trimethylbutyl)benzamide
CID 114100346
methyl 3-[(4-bromo-2-methoxybenzoyl)amino]-2-hydroxy-2-methylpropanoate
CID 122146105
4-bromo-2-methoxy-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 79676470
4-bromo-2-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 78987462
4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide
CID 106144494
N-(4-hydroxy-2,2-dimethylbutyl)-2,4-dimethoxybenzamide
CID 103772268
4-bromo-N-(2-bromoethyl)-2-methoxybenzamide
CID 115369513
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide
CID 114010993
5-bromo-N-heptyl-2-methoxybenzamide
CID 17094234
2-bromo-N-(2,2-dimethylheptyl)pyridine-3-carboxamide
CID 103755991
2,5-dibromo-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 104920342

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide?
The IUPAC name of 4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide (CID 115369323) is 4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide.
What is the SMILES notation for 4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide?
The canonical SMILES for 4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide is CCCCCC(C)(C)CNC(=O)c1ccc(Br)cc1OC.
What is the InChIKey of 4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide?
The InChIKey is BEMVYTICKWQLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-5-6-7-10-17(2,3)12-19-16(20)14-9-8-13(18)11-15(14)21-4/h8-9,11H,5-7,10,12H2,1-4H3,(H,19,20).
What are the key properties of 4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide?
4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide has a molecular weight of 356.30 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-dimethylheptyl)-2-methoxybenzamide is sourced from PubChem (CID 115369323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).