N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide

C16H23BrN2O — CID 43520432

IUPACN-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2cccc(Br)n2)CC1
InChIInChI=1S/C16H23BrN2O/c1-2-3-5-12-8-10-13(11-9-12)16(20)19-15-7-4-6-14(17)18-15/h4,6-7,12-13H,2-3,5,8-11H2,1H3,(H,18,19,20)
InChIKeyKFXLMAOOIGSFKB-UHFFFAOYSA-N
MW339.28 g/mol
LogP4.78
Rot. Bonds5

About N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide

N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide (PubChem CID 43520432) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide
PubChem CID43520432
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC NameN-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2cccc(Br)n2)CC1
InChIInChI=1S/C16H23BrN2O/c1-2-3-5-12-8-10-13(11-9-12)16(20)19-15-7-4-6-14(17)18-15/h4,6-7,12-13H,2-3,5,8-11H2,1H3,(H,18,19,20)
InChIKeyKFXLMAOOIGSFKB-UHFFFAOYSA-N
XLogP4.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide (CID 43520432) is N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2cccc(Br)n2)CC1.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide?
The InChIKey is KFXLMAOOIGSFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-2-3-5-12-8-10-13(11-9-12)16(20)19-15-7-4-6-14(17)18-15/h4,6-7,12-13H,2-3,5,8-11H2,1H3,(H,18,19,20).
What are the key properties of N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide?
N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide has a molecular weight of 339.28 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 43520432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).