3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

C24H37N3O — CID 129168869

IUPAC3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CCC[C@@H](C2)N3CCNCC2CCCCC2)c1
InChIInChI=1S/C24H37N3O/c25-24(28)20-9-4-8-19(14-20)21-15-22-10-5-11-23(16-21)27(22)13-12-26-17-18-6-2-1-3-7-18/h4,8-9,14,18,21-23,26H,1-3,5-7,10-13,15-17H2,(H2,25,28)/t21?,22-,23+
InChIKeyUSOMOBPSRWVKEH-NOTZXAQLSA-N
MW383.58 g/mol
LogP4.06
Rot. Bonds7

About 3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (PubChem CID 129168869) has the molecular formula C24H37N3O and a molecular weight of 383.58 g/mol. Its IUPAC name is 3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
PubChem CID129168869
Molecular FormulaC24H37N3O
Molecular Weight383.58 g/mol
Exact Mass383.29
IUPAC Name3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CCC[C@@H](C2)N3CCNCC2CCCCC2)c1
InChIInChI=1S/C24H37N3O/c25-24(28)20-9-4-8-19(14-20)21-15-22-10-5-11-23(16-21)27(22)13-12-26-17-18-6-2-1-3-7-18/h4,8-9,14,18,21-23,26H,1-3,5-7,10-13,15-17H2,(H2,25,28)/t21?,22-,23+
InChIKeyUSOMOBPSRWVKEH-NOTZXAQLSA-N
XLogP4.06
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.06
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

methyl N-[2-[(1S,5R)-3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-(cyclohexylmethyl)carbamate
CID 155542270
3-[8-[2-(2,2-dimethylpentylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67153329
3-[8-[2-[cyclohexylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183776
3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184642
4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid
CID 67183596
3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183439
3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184843
3-[(5S)-8-[2-[cyclohexylmethyl(2,3-dihydroxypropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 69044624
3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183177
3-[8-[2-[cyclobutylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184025
3-[8-[2-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 68546030
3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate
CID 87301479

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The IUPAC name of 3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (CID 129168869) is 3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.
What is the SMILES notation for 3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The canonical SMILES for 3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is NC(=O)c1cccc(C2C[C@H]3CCC[C@@H](C2)N3CCNCC2CCCCC2)c1.
What is the InChIKey of 3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The InChIKey is USOMOBPSRWVKEH-NOTZXAQLSA-N. The full InChI is InChI=1S/C24H37N3O/c25-24(28)20-9-4-8-19(14-20)21-15-22-10-5-11-23(16-21)27(22)13-12-26-17-18-6-2-1-3-7-18/h4,8-9,14,18,21-23,26H,1-3,5-7,10-13,15-17H2,(H2,25,28)/t21?,22-,23+.
What are the key properties of 3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide has a molecular weight of 383.58 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-9-[2-(cyclohexylmethylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is sourced from PubChem (CID 129168869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).