N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide

C18H19ClN2O — CID 3996470

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cccc2c(Cl)cccc12
InChIInChI=1S/C18H19ClN2O/c19-16-6-2-3-13-14(16)4-1-5-15(13)18(22)20-17-11-21-9-7-12(17)8-10-21/h1-6,12,17H,7-11H2,(H,20,22)
InChIKeySBTMZHIVYSLFJF-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.32
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide (PubChem CID 3996470) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide
PubChem CID3996470
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cccc2c(Cl)cccc12
InChIInChI=1S/C18H19ClN2O/c19-16-6-2-3-13-14(16)4-1-5-15(13)18(22)20-17-11-21-9-7-12(17)8-10-21/h1-6,12,17H,7-11H2,(H,20,22)
InChIKeySBTMZHIVYSLFJF-UHFFFAOYSA-N
XLogP3.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydrazinylbenzamide
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4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide (CID 3996470) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide is O=C(NC1CN2CCC1CC2)c1cccc2c(Cl)cccc12.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide?
The InChIKey is SBTMZHIVYSLFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c19-16-6-2-3-13-14(16)4-1-5-15(13)18(22)20-17-11-21-9-7-12(17)8-10-21/h1-6,12,17H,7-11H2,(H,20,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide has a molecular weight of 314.82 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide is sourced from PubChem (CID 3996470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).