3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide

C20H29N3O2 — CID 3218237

IUPAC3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCC(C)(C)C(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1
InChIInChI=1S/C20H29N3O2/c1-20(2,3)18(24)21-15-12-16-10-7-11-17(13-15)23(16)19(25)22-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyJJTIHKWCMBUAPS-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.77
Rot. Bonds2

About 3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide

3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 3218237) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide
PubChem CID3218237
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCC(C)(C)C(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1
InChIInChI=1S/C20H29N3O2/c1-20(2,3)18(24)21-15-12-16-10-7-11-17(13-15)23(16)19(25)22-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyJJTIHKWCMBUAPS-UHFFFAOYSA-N
XLogP3.77
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 259381
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CID 74156
1-Phenyl-1,3-diazinane-2,4-dione
CID 638639
1-Phenyl-3-(1-propionylpiperidin-4-yl)urea
CID 47379737
1-(1-Propionylpiperidin-4-yl)-3-m-tolylurea
CID 49782798
1-(1-Propionylpiperidin-4-yl)-3-p-tolylurea
CID 49782799
1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 49783427
3-(Cyclopropanecarbonyl-amino)-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid p-tolylamide
CID 24792578
1-(N-Phenylcarbamoyl)-2-methylpiperidine
CID 2857294
1-(1-Propionylpiperidin-4-yl)-3-o-tolylurea
CID 49782797
3-(Cyclopropanecarbonyl-amino)-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid (2-fluoro-phenyl)-amide
CID 3218273
3-(Cyclopropanecarbonyl-amino)-9-aza-bicyclo[3.3.1]nonane-9-carboxylic acid (3-fluoro-phenyl)-amide
CID 3218278

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 3218237) is 3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide is CC(C)(C)C(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1.
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The InChIKey is JJTIHKWCMBUAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-20(2,3)18(24)21-15-12-16-10-7-11-17(13-15)23(16)19(25)22-14-8-5-4-6-9-14/h4-6,8-9,15-17H,7,10-13H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of 3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide?
3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylamino)-N-phenyl-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 3218237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).