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ITRDTWBRIGTAOE-UHFFFAOYSA-N

C17H19ClN2O — CID 11231942

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-chloro-N-(cyclohexylmethyl)quinoline-5-carboxamide
SMILESO=C(NCC1CCCCC1)c1c(Cl)ccc2ncccc12
InChIInChI=1S/C17H19ClN2O/c18-14-8-9-15-13(7-4-10-19-15)16(14)17(21)20-11-12-5-2-1-3-6-12/h4,7-10,12H,1-3,5-6,11H2,(H,20,21)
InChIKeyITRDTWBRIGTAOE-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.20
Rot. Bonds3

About ITRDTWBRIGTAOE-UHFFFAOYSA-N

ITRDTWBRIGTAOE-UHFFFAOYSA-N (PubChem CID 11231942) has the molecular formula C17H19ClN2O and a molecular weight of 302.80 g/mol. Its IUPAC name is 6-chloro-N-(cyclohexylmethyl)quinoline-5-carboxamide.

Molecular Properties

Compound NameITRDTWBRIGTAOE-UHFFFAOYSA-N
PubChem CID11231942
Molecular FormulaC17H19ClN2O
Molecular Weight302.80 g/mol
Exact Mass302.12
IUPAC Name6-chloro-N-(cyclohexylmethyl)quinoline-5-carboxamide
SMILESO=C(NCC1CCCCC1)c1c(Cl)ccc2ncccc12
InChIInChI=1S/C17H19ClN2O/c18-14-8-9-15-13(7-4-10-19-15)16(14)17(21)20-11-12-5-2-1-3-6-12/h4,7-10,12H,1-3,5-6,11H2,(H,20,21)
InChIKeyITRDTWBRIGTAOE-UHFFFAOYSA-N
XLogP4.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of ITRDTWBRIGTAOE-UHFFFAOYSA-N?
The IUPAC name of ITRDTWBRIGTAOE-UHFFFAOYSA-N (CID 11231942) is 6-chloro-N-(cyclohexylmethyl)quinoline-5-carboxamide.
What is the SMILES notation for ITRDTWBRIGTAOE-UHFFFAOYSA-N?
The canonical SMILES for ITRDTWBRIGTAOE-UHFFFAOYSA-N is O=C(NCC1CCCCC1)c1c(Cl)ccc2ncccc12.
What is the InChIKey of ITRDTWBRIGTAOE-UHFFFAOYSA-N?
The InChIKey is ITRDTWBRIGTAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c18-14-8-9-15-13(7-4-10-19-15)16(14)17(21)20-11-12-5-2-1-3-6-12/h4,7-10,12H,1-3,5-6,11H2,(H,20,21).
What are the key properties of ITRDTWBRIGTAOE-UHFFFAOYSA-N?
ITRDTWBRIGTAOE-UHFFFAOYSA-N has a molecular weight of 302.80 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ITRDTWBRIGTAOE-UHFFFAOYSA-N is sourced from PubChem (CID 11231942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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