3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C23H35N3O — CID 121432154

IUPAC3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCNCC2CCCCC2)c1
InChIInChI=1S/C23H35N3O/c24-23(27)19-8-4-7-18(13-19)20-14-21-9-10-22(15-20)26(21)12-11-25-16-17-5-2-1-3-6-17/h4,7-8,13,17,20-22,25H,1-3,5-6,9-12,14-16H2,(H2,24,27)/t20?,21-,22+
InChIKeyRWFLDXRPMXAIED-FRIKZZABSA-N
MW369.55 g/mol
LogP3.67
Rot. Bonds7

About 3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 121432154) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is 3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID121432154
Molecular FormulaC23H35N3O
Molecular Weight369.55 g/mol
Exact Mass369.28
IUPAC Name3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCNCC2CCCCC2)c1
InChIInChI=1S/C23H35N3O/c24-23(27)19-8-4-7-18(13-19)20-14-21-9-10-22(15-20)26(21)12-11-25-16-17-5-2-1-3-6-17/h4,7-8,13,17,20-22,25H,1-3,5-6,9-12,14-16H2,(H2,24,27)/t20?,21-,22+
InChIKeyRWFLDXRPMXAIED-FRIKZZABSA-N
XLogP3.67
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 121432154) is 3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCNCC2CCCCC2)c1.
What is the InChIKey of 3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is RWFLDXRPMXAIED-FRIKZZABSA-N. The full InChI is InChI=1S/C23H35N3O/c24-23(27)19-8-4-7-18(13-19)20-14-21-9-10-22(15-20)26(21)12-11-25-16-17-5-2-1-3-6-17/h4,7-8,13,17,20-22,25H,1-3,5-6,9-12,14-16H2,(H2,24,27)/t20?,21-,22+.
What are the key properties of 3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 369.55 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-8-[2-(cyclohexylmethylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 121432154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).