N-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide

C14H18ClN3O — CID 54469785

IUPACN-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide
SMILESNC1C2CCN(CC2)[C@@H]1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN3O/c15-11-3-1-2-10(8-11)14(19)17-13-12(16)9-4-6-18(13)7-5-9/h1-3,8-9,12-13H,4-7,16H2,(H,17,19)/t12?,13-/m0/s1
InChIKeyXHMQEVHNLGWFBE-ABLWVSNPSA-N
MW279.77 g/mol
LogP1.45
Rot. Bonds2

About N-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide

N-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide (PubChem CID 54469785) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide
PubChem CID54469785
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC NameN-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide
SMILESNC1C2CCN(CC2)[C@@H]1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN3O/c15-11-3-1-2-10(8-11)14(19)17-13-12(16)9-4-6-18(13)7-5-9/h1-3,8-9,12-13H,4-7,16H2,(H,17,19)/t12?,13-/m0/s1
InChIKeyXHMQEVHNLGWFBE-ABLWVSNPSA-N
XLogP1.45
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-aminocyclohexyl)-3-chlorobenzamide
CID 62313478
3-chloro-N-(1-sulfamoylpiperidin-4-yl)benzamide
CID 126831791
N-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-chlorobenzamide
CID 94121435
3-chloro-N-(1-methylpiperidin-3-yl)benzamide
CID 77452165
3-chloro-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
CID 126834663
3-chloro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 25236690
3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 71457319
4-[(3-chlorobenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 44754288
3-chloro-N-[1-(dimethylsulfamoyl)piperidin-4-yl]benzamide
CID 110823144
3-chloro-N-[1-(4-chlorobenzoyl)piperidin-4-yl]benzamide
CID 108550681
3-chloro-N-(dicyclopropylmethyl)benzamide
CID 18153337
N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-3-chlorobenzamide
CID 98815691

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide?
The IUPAC name of N-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide (CID 54469785) is N-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide?
The canonical SMILES for N-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide is NC1C2CCN(CC2)[C@@H]1NC(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide?
The InChIKey is XHMQEVHNLGWFBE-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-11-3-1-2-10(8-11)14(19)17-13-12(16)9-4-6-18(13)7-5-9/h1-3,8-9,12-13H,4-7,16H2,(H,17,19)/t12?,13-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide?
N-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide has a molecular weight of 279.77 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-azabicyclo[2.2.2]octan-2-yl]-3-chlorobenzamide is sourced from PubChem (CID 54469785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).