N-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide

C17H22BrNO2 — CID 82258980

IUPACN-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide
SMILESCC(C)(Br)C(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C17H22BrNO2/c1-17(2,18)15(20)12-8-10-14(11-9-12)19-16(21)13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,19,21)
InChIKeyROKLPQIDPFTNRV-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.56
Rot. Bonds4

About N-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide

N-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide (PubChem CID 82258980) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is N-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide
PubChem CID82258980
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC NameN-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide
SMILESCC(C)(Br)C(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C17H22BrNO2/c1-17(2,18)15(20)12-8-10-14(11-9-12)19-16(21)13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,19,21)
InChIKeyROKLPQIDPFTNRV-UHFFFAOYSA-N
XLogP4.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
N-(4-bromophenyl)cyclohexanecarboxamide
CID 531820
N-[4-(4-acetylanilino)phenyl]cyclohexanecarboxamide
CID 112988197
2-[4-(cyclohexanecarbonylamino)phenyl]-2-methylpropanoic acid
CID 80549547
N-(4-acetylphenyl)cyclobutanecarboxamide
CID 877885
N-(4-hydroxyphenyl)cycloheptanecarboxamide
CID 62589451
N-[4-(bromomethyl)phenyl]cycloheptanecarboxamide
CID 113274667
N-(4-propan-2-ylphenyl)cyclohexanecarboxamide
CID 849011
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
4-(cyclohexanecarbonylamino)-N-propylbenzamide
CID 17218748
N-[4-(cyclooctanecarbonyl)phenyl]acetamide
CID 65018343
4-tert-butyl-N-[1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]benzamide
CID 4250285

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide (CID 82258980) is N-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide is CC(C)(Br)C(=O)c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide?
The InChIKey is ROKLPQIDPFTNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-17(2,18)15(20)12-8-10-14(11-9-12)19-16(21)13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,19,21).
What are the key properties of N-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide?
N-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide has a molecular weight of 352.27 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromo-2-methylpropanoyl)phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 82258980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).