N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide

C16H21Br2NO — CID 114314942

IUPACN-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide
SMILESCC1CCC(CBr)(NC(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C16H21Br2NO/c1-12-5-7-16(11-17,8-6-12)19-15(20)10-13-3-2-4-14(18)9-13/h2-4,9,12H,5-8,10-11H2,1H3,(H,19,20)
InChIKeyHOPRRCJPDBZCHB-UHFFFAOYSA-N
MW403.16 g/mol
LogP4.45
Rot. Bonds4

About N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide

N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide (PubChem CID 114314942) has the molecular formula C16H21Br2NO and a molecular weight of 403.16 g/mol. Its IUPAC name is N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide
PubChem CID114314942
Molecular FormulaC16H21Br2NO
Molecular Weight403.16 g/mol
Exact Mass401.00
IUPAC NameN-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide
SMILESCC1CCC(CBr)(NC(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C16H21Br2NO/c1-12-5-7-16(11-17,8-6-12)19-15(20)10-13-3-2-4-14(18)9-13/h2-4,9,12H,5-8,10-11H2,1H3,(H,19,20)
InChIKeyHOPRRCJPDBZCHB-UHFFFAOYSA-N
XLogP4.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide 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

2-(3-bromophenyl)-N-[1-(chloromethyl)cyclopentyl]acetamide
CID 113272403
2-(3-bromophenyl)-N-cyclopentylacetamide
CID 62605138
2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide
CID 52834535
3-(3-bromophenyl)-N-[1-(hydroxymethyl)-3-methylcyclohexyl]propanamide
CID 62526163
2-(3,4-dimethylphenyl)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]acetamide
CID 62538809
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide
CID 113275678
(3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate
CID 82824551
3-bromo-N-[1-(bromomethyl)-4-methylcyclohexyl]-5-chlorobenzamide
CID 107941282
1-[(3-bromophenyl)methyl]-4-methylcyclohexan-1-amine
CID 60799051
N-[[2-(bromomethyl)cyclohexyl]methyl]-2-(3-bromophenyl)acetamide
CID 114317384
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-methylpyridine-4-carboxamide
CID 106754242
2-(3-bromophenyl)-N-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]acetamide
CID 76931277

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide?
The IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide (CID 114314942) is N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide.
What is the SMILES notation for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide?
The canonical SMILES for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide is CC1CCC(CBr)(NC(=O)Cc2cccc(Br)c2)CC1.
What is the InChIKey of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide?
The InChIKey is HOPRRCJPDBZCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO/c1-12-5-7-16(11-17,8-6-12)19-15(20)10-13-3-2-4-14(18)9-13/h2-4,9,12H,5-8,10-11H2,1H3,(H,19,20).
What are the key properties of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide?
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide has a molecular weight of 403.16 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide is sourced from PubChem (CID 114314942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).