N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide

C17H19BrN2O — CID 106134702

IUPACN-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide
SMILESO=C(NCC1CCC(Br)CC1)c1ccnc2ccccc12
InChIInChI=1S/C17H19BrN2O/c18-13-7-5-12(6-8-13)11-20-17(21)15-9-10-19-16-4-2-1-3-14(15)16/h1-4,9-10,12-13H,5-8,11H2,(H,20,21)
InChIKeyVTIJACFHBVCXTG-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.92
Rot. Bonds3

About N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide

N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide (PubChem CID 106134702) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide
PubChem CID106134702
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC NameN-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide
SMILESO=C(NCC1CCC(Br)CC1)c1ccnc2ccccc12
InChIInChI=1S/C17H19BrN2O/c18-13-7-5-12(6-8-13)11-20-17(21)15-9-10-19-16-4-2-1-3-14(15)16/h1-4,9-10,12-13H,5-8,11H2,(H,20,21)
InChIKeyVTIJACFHBVCXTG-UHFFFAOYSA-N
XLogP3.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.92
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-bromocyclohexyl)methyl]-2-hydroxybenzamide
CID 114148036
N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]quinoline-4-carboxamide
CID 111697774
N-[(4-bromocyclohexyl)methyl]-2-methoxypyridine-3-carboxamide
CID 114148107
N-[(4-bromocyclohexyl)methyl]benzamide
CID 106134088
N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide
CID 106134901
N-(2-oxoethyl)quinoline-4-carboxamide
CID 138723013
N-(2-pyrrolidin-3-ylethyl)quinoline-4-carboxamide
CID 81478211
N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]quinoline-4-carboxamide
CID 112835510
N-[2-(cyclobutylmethylcarbamoyl)-6-(2-hydroxyethoxy)-3-pyridinyl]quinoline-4-carboxamide
CID 71546834
N-(3-iodopropyl)quinoline-4-carboxamide
CID 114504474
N-(2-bromobutyl)quinoline-4-carboxamide
CID 113492901
1-[(quinoline-4-carbonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115449424

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide?
The IUPAC name of N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide (CID 106134702) is N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide?
The canonical SMILES for N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide is O=C(NCC1CCC(Br)CC1)c1ccnc2ccccc12.
What is the InChIKey of N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide?
The InChIKey is VTIJACFHBVCXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c18-13-7-5-12(6-8-13)11-20-17(21)15-9-10-19-16-4-2-1-3-14(15)16/h1-4,9-10,12-13H,5-8,11H2,(H,20,21).
What are the key properties of N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide?
N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide has a molecular weight of 347.26 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 106134702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).