N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide

C17H30N2O — CID 40780031

IUPACN-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C1CCCCC1
InChIInChI=1S/C17H30N2O/c1-2-13-12-19-9-8-15(13)10-16(19)11-18-17(20)14-6-4-3-5-7-14/h13-16H,2-12H2,1H3,(H,18,20)/t13-,15-,16+/m0/s1
InChIKeySDNOKPFTRLZZJR-CWRNSKLLSA-N
MW278.44 g/mol
LogP2.80
Rot. Bonds4

About N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide

N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide (PubChem CID 40780031) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
PubChem CID40780031
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC NameN-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C1CCCCC1
InChIInChI=1S/C17H30N2O/c1-2-13-12-19-9-8-15(13)10-16(19)11-18-17(20)14-6-4-3-5-7-14/h13-16H,2-12H2,1H3,(H,18,20)/t13-,15-,16+/m0/s1
InChIKeySDNOKPFTRLZZJR-CWRNSKLLSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide (CID 40780031) is N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide is CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C1CCCCC1.
What is the InChIKey of N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide?
The InChIKey is SDNOKPFTRLZZJR-CWRNSKLLSA-N. The full InChI is InChI=1S/C17H30N2O/c1-2-13-12-19-9-8-15(13)10-16(19)11-18-17(20)14-6-4-3-5-7-14/h13-16H,2-12H2,1H3,(H,18,20)/t13-,15-,16+/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide?
N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide has a molecular weight of 278.44 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 40780031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).