N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide

C17H24N2O — CID 11149969

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)N[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C17H24N2O/c1-12(2)13-3-5-15(6-4-13)17(20)18-16-11-19-9-7-14(16)8-10-19/h3-6,12,14,16H,7-11H2,1-2H3,(H,18,20)/t16-/m0/s1
InChIKeyDKLRPVGGJHHPSS-INIZCTEOSA-N
MW272.39 g/mol
LogP2.63
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide (PubChem CID 11149969) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide
PubChem CID11149969
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)N[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C17H24N2O/c1-12(2)13-3-5-15(6-4-13)17(20)18-16-11-19-9-7-14(16)8-10-19/h3-6,12,14,16H,7-11H2,1-2H3,(H,18,20)/t16-/m0/s1
InChIKeyDKLRPVGGJHHPSS-INIZCTEOSA-N
XLogP2.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

AR-M1000390
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N-(1-(Phenylmethyl)-4-piperidinyl)benzamide
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Benzamide, N-(3R)-1-azabicyclo(2.2.2)oct-3-yl-4-chloro-, hydrochloride (1:1)
CID 11243536
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CID 2802540
CID 137553162
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N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
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Azd-5213
CID 53342708

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide (CID 11149969) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)N[C@H]2CN3CCC2CC3)cc1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide?
The InChIKey is DKLRPVGGJHHPSS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12(2)13-3-5-15(6-4-13)17(20)18-16-11-19-9-7-14(16)8-10-19/h3-6,12,14,16H,7-11H2,1-2H3,(H,18,20)/t16-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide has a molecular weight of 272.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 11149969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).