3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C23H37N3O — CID 67153329

IUPAC3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCCC(C)(C)CNCCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2
InChIInChI=1S/C23H37N3O/c1-4-10-23(2,3)16-25-11-12-26-20-8-9-21(26)15-19(14-20)17-6-5-7-18(13-17)22(24)27/h5-7,13,19-21,25H,4,8-12,14-16H2,1-3H3,(H2,24,27)
InChIKeyUJQKBIKATQZFAG-UHFFFAOYSA-N
MW371.57 g/mol
LogP3.91
Rot. Bonds9

About 3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67153329) has the molecular formula C23H37N3O and a molecular weight of 371.57 g/mol. Its IUPAC name is 3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67153329
Molecular FormulaC23H37N3O
Molecular Weight371.57 g/mol
Exact Mass371.29
IUPAC Name3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCCC(C)(C)CNCCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2
InChIInChI=1S/C23H37N3O/c1-4-10-23(2,3)16-25-11-12-26-20-8-9-21(26)15-19(14-20)17-6-5-7-18(13-17)22(24)27/h5-7,13,19-21,25H,4,8-12,14-16H2,1-3H3,(H2,24,27)
InChIKeyUJQKBIKATQZFAG-UHFFFAOYSA-N
XLogP3.91
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 129168869
3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175832184
3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 143770530
3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896361
3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate
CID 87301479
3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67185268
1-[3-[(1R,5S)-8-(2-aminoethyl)-8-azabicyclo[3.2.1]octan-3-yl]phenyl]ethanone
CID 158509553
3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184843
3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67153114
3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 68546030
3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183619
3-[(1S,5R)-8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184922

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67153329) is 3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CCCC(C)(C)CNCCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2.
What is the InChIKey of 3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is UJQKBIKATQZFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O/c1-4-10-23(2,3)16-25-11-12-26-20-8-9-21(26)15-19(14-20)17-6-5-7-18(13-17)22(24)27/h5-7,13,19-21,25H,4,8-12,14-16H2,1-3H3,(H2,24,27).
What are the key properties of 3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 371.57 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67153329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).