3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

C21H31N3O2 — CID 3218254

IUPAC3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCc1ccc(NC(=O)N2C3CCCC2CC(NC(=O)C(C)(C)C)C3)cc1
InChIInChI=1S/C21H31N3O2/c1-14-8-10-15(11-9-14)23-20(26)24-17-6-5-7-18(24)13-16(12-17)22-19(25)21(2,3)4/h8-11,16-18H,5-7,12-13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyWRIKOMDUAGMHIE-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.07
Rot. Bonds2

About 3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 3218254) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
PubChem CID3218254
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCc1ccc(NC(=O)N2C3CCCC2CC(NC(=O)C(C)(C)C)C3)cc1
InChIInChI=1S/C21H31N3O2/c1-14-8-10-15(11-9-14)23-20(26)24-17-6-5-7-18(24)13-16(12-17)22-19(25)21(2,3)4/h8-11,16-18H,5-7,12-13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyWRIKOMDUAGMHIE-UHFFFAOYSA-N
XLogP4.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 3218254) is 3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is Cc1ccc(NC(=O)N2C3CCCC2CC(NC(=O)C(C)(C)C)C3)cc1.
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The InChIKey is WRIKOMDUAGMHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-14-8-10-15(11-9-14)23-20(26)24-17-6-5-7-18(24)13-16(12-17)22-19(25)21(2,3)4/h8-11,16-18H,5-7,12-13H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of 3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
3-(2,2-dimethylpropanoylamino)-N-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 4.07, 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-(4-methylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 3218254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).