N-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide

C22H34BrNO — CID 82259475

IUPACN-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2ccc(CC(Br)C(C)C)cc2)CC1
InChIInChI=1S/C22H34BrNO/c1-4-5-6-17-7-11-19(12-8-17)22(25)24-20-13-9-18(10-14-20)15-21(23)16(2)3/h9-10,13-14,16-17,19,21H,4-8,11-12,15H2,1-3H3,(H,24,25)
InChIKeyFYJFIWLWSIXIOV-UHFFFAOYSA-N
MW408.42 g/mol
LogP6.58
Rot. Bonds8

About N-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide

N-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide (PubChem CID 82259475) has the molecular formula C22H34BrNO and a molecular weight of 408.42 g/mol. Its IUPAC name is N-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide
PubChem CID82259475
Molecular FormulaC22H34BrNO
Molecular Weight408.42 g/mol
Exact Mass407.18
IUPAC NameN-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2ccc(CC(Br)C(C)C)cc2)CC1
InChIInChI=1S/C22H34BrNO/c1-4-5-6-17-7-11-19(12-8-17)22(25)24-20-13-9-18(10-14-20)15-21(23)16(2)3/h9-10,13-14,16-17,19,21H,4-8,11-12,15H2,1-3H3,(H,24,25)
InChIKeyFYJFIWLWSIXIOV-UHFFFAOYSA-N
XLogP6.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-aminobutyl)phenyl]-4-butylcyclohexane-1-carboxamide
CID 82259804
4-butyl-N-[4-(hydroxymethyl)phenyl]cyclohexane-1-carboxamide
CID 64792837
4-[(4-butylcyclohexanecarbonyl)amino]benzamide
CID 8884677
4-butyl-N-[4-(2-chloropropanoyl)phenyl]cyclohexane-1-carboxamide
CID 82259069
4-butyl-N-[4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 19206977
4-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 19206890
N-[4-(2-bromobutyl)phenyl]cyclopropanecarboxamide
CID 82254939
4-butyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]cyclohexane-1-carboxamide
CID 108737739
N-(3-acetylphenyl)-4-butylcyclohexane-1-carboxamide
CID 19206974
4-butyl-N-[4-(6-ethylsulfonylpyridazin-3-yl)phenyl]cyclohexane-1-carboxamide
CID 41213174
N-[4-(2-bromopentanoyl)phenyl]cyclopropanecarboxamide
CID 82254675
N-[4-(2-bromo-3-methylbutyl)phenyl]-2,2-dimethylpropanamide
CID 82259470

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide?
The IUPAC name of N-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide (CID 82259475) is N-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2ccc(CC(Br)C(C)C)cc2)CC1.
What is the InChIKey of N-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide?
The InChIKey is FYJFIWLWSIXIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BrNO/c1-4-5-6-17-7-11-19(12-8-17)22(25)24-20-13-9-18(10-14-20)15-21(23)16(2)3/h9-10,13-14,16-17,19,21H,4-8,11-12,15H2,1-3H3,(H,24,25).
What are the key properties of N-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide?
N-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromo-3-methylbutyl)phenyl]-4-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 82259475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).