N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide

C16H24BrNO2 — CID 107156509

IUPACN-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC(Br)CC(C)(C)C)cc1
InChIInChI=1S/C16H24BrNO2/c1-5-20-14-8-6-12(7-9-14)15(19)18-11-13(17)10-16(2,3)4/h6-9,13H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyZHJXBDVPTCHOBA-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.01
Rot. Bonds6

About N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide

N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide (PubChem CID 107156509) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide
PubChem CID107156509
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC(Br)CC(C)(C)C)cc1
InChIInChI=1S/C16H24BrNO2/c1-5-20-14-8-6-12(7-9-14)15(19)18-11-13(17)10-16(2,3)4/h6-9,13H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyZHJXBDVPTCHOBA-UHFFFAOYSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide 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-(2,3-dihydroxypropyl)-4-ethoxybenzamide
CID 66176423
N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-ethoxybenzamide
CID 108540579
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
N-(2-chloro-2-cyclopropylethyl)-4-ethoxybenzamide
CID 113273443
4-ethoxy-N-(2-phenylbutyl)benzamide
CID 17462842
N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide
CID 35574265
N-[2-[(R)-tert-butylsulfinyl]ethyl]-4-ethoxybenzamide
CID 96527002
4-heptoxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 98156453
2-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]propanoic acid
CID 120523615
4-heptoxy-N-(2-hydroxypropyl)benzamide
CID 3390549
N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-4-methoxybenzamide
CID 45001600
2-(benzamidomethyl)-3-(4-ethoxyphenyl)propanoic acid
CID 119231910

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide (CID 107156509) is N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide is CCOc1ccc(C(=O)NCC(Br)CC(C)(C)C)cc1.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide?
The InChIKey is ZHJXBDVPTCHOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-5-20-14-8-6-12(7-9-14)15(19)18-11-13(17)10-16(2,3)4/h6-9,13H,5,10-11H2,1-4H3,(H,18,19).
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide?
N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide has a molecular weight of 342.28 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,4-dimethylpentyl)-4-ethoxybenzamide is sourced from PubChem (CID 107156509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).