2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide

C17H19ClN2O — CID 39902825

IUPAC2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide
SMILESCC1CCC(NC(=O)c2cc(Cl)nc3ccccc23)CC1
InChIInChI=1S/C17H19ClN2O/c1-11-6-8-12(9-7-11)19-17(21)14-10-16(18)20-15-5-3-2-4-13(14)15/h2-5,10-12H,6-9H2,1H3,(H,19,21)
InChIKeyBARIOSPDNQTJMQ-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.20
Rot. Bonds2

About 2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide

2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide (PubChem CID 39902825) has the molecular formula C17H19ClN2O and a molecular weight of 302.80 g/mol. Its IUPAC name is 2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide
PubChem CID39902825
Molecular FormulaC17H19ClN2O
Molecular Weight302.80 g/mol
Exact Mass302.12
IUPAC Name2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide
SMILESCC1CCC(NC(=O)c2cc(Cl)nc3ccccc23)CC1
InChIInChI=1S/C17H19ClN2O/c1-11-6-8-12(9-7-11)19-17(21)14-10-16(18)20-15-5-3-2-4-13(14)15/h2-5,10-12H,6-9H2,1H3,(H,19,21)
InChIKeyBARIOSPDNQTJMQ-UHFFFAOYSA-N
XLogP4.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.20
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 2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide?
The IUPAC name of 2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide (CID 39902825) is 2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide?
The canonical SMILES for 2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide is CC1CCC(NC(=O)c2cc(Cl)nc3ccccc23)CC1.
What is the InChIKey of 2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide?
The InChIKey is BARIOSPDNQTJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-11-6-8-12(9-7-11)19-17(21)14-10-16(18)20-15-5-3-2-4-13(14)15/h2-5,10-12H,6-9H2,1H3,(H,19,21).
What are the key properties of 2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide?
2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide has a molecular weight of 302.80 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylcyclohexyl)quinoline-4-carboxamide is sourced from PubChem (CID 39902825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).