3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide

C14H18ClN3O — CID 54891722

IUPAC3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESNC(=O)C1(Nc2cccc(Cl)c2)CN2CCC1CC2
InChIInChI=1S/C14H18ClN3O/c15-11-2-1-3-12(8-11)17-14(13(16)19)9-18-6-4-10(14)5-7-18/h1-3,8,10,17H,4-7,9H2,(H2,16,19)
InChIKeyVWBRPBKPMYBKNN-UHFFFAOYSA-N
MW279.77 g/mol
LogP1.70
Rot. Bonds3

About 3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide

3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 54891722) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID54891722
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESNC(=O)C1(Nc2cccc(Cl)c2)CN2CCC1CC2
InChIInChI=1S/C14H18ClN3O/c15-11-2-1-3-12(8-11)17-14(13(16)19)9-18-6-4-10(14)5-7-18/h1-3,8,10,17H,4-7,9H2,(H2,16,19)
InChIKeyVWBRPBKPMYBKNN-UHFFFAOYSA-N
XLogP1.70
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853504
ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60994503
3-(3-chloroanilino)-5-methylthiolane-3-carboxamide
CID 79950716
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea
CID 20787787
3-(3-chloroanilino)piperidine-3-carboxamide
CID 79308455
3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid
CID 82719069
3-(3-chloroanilino)-4,4-dimethylthiane-3-carboxamide
CID 79948144
1-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096058
1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563444
1'-(3-chlorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-imidazole]-2'-amine
CID 79499811
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
4-N-(3-chlorophenyl)-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150478

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of 3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 54891722) is 3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for 3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for 3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide is NC(=O)C1(Nc2cccc(Cl)c2)CN2CCC1CC2.
What is the InChIKey of 3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is VWBRPBKPMYBKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-11-2-1-3-12(8-11)17-14(13(16)19)9-18-6-4-10(14)5-7-18/h1-3,8,10,17H,4-7,9H2,(H2,16,19).
What are the key properties of 3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide?
3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 279.77 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 54891722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).