3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C29H46N4O2 — CID 67184843

About 3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67184843) has the molecular formula C29H46N4O2 and a molecular weight of 482.71 g/mol. Its IUPAC name is 3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• PubChem CID: 67184843
• Molecular Formula: C29H46N4O2
• Molecular Weight: 482.71 g/mol
• Exact Mass: 482.36
• IUPAC Name: 3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• SMILES: CCCCCNC(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1
• InChI: InChI=1S/C29H46N4O2/c1-2-3-7-15-31-29(35)32(21-22-9-5-4-6-10-22)16-17-33-26-13-14-27(33)20-25(19-26)23-11-8-12-24(18-23)28(30)34/h8,11-12,18,22,25-27H,2-7,9-10,13-17,19-21H2,1H3,(H2,30,34)(H,31,35)
• InChIKey: GWDBIKQKJSMRNQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.71
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The IUPAC name of 3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67184843) is 3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

What is the SMILES notation for 3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The canonical SMILES for 3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CCCCCNC(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1.

What is the InChIKey of 3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The InChIKey is GWDBIKQKJSMRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O2/c1-2-3-7-15-31-29(35)32(21-22-9-5-4-6-10-22)16-17-33-26-13-14-27(33)20-25(19-26)23-11-8-12-24(18-23)28(30)34/h8,11-12,18,22,25-27H,2-7,9-10,13-17,19-21H2,1H3,(H2,30,34)(H,31,35).

What are the key properties of 3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 482.71 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67184843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).