3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide

C31H44ClN3O3 — CID 143623398

About 3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide

3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide (PubChem CID 143623398) has the molecular formula C31H44ClN3O3 and a molecular weight of 542.16 g/mol. Its IUPAC name is 3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide
• PubChem CID: 143623398
• Molecular Formula: C31H44ClN3O3
• Molecular Weight: 542.16 g/mol
• Exact Mass: 541.31
• IUPAC Name: 3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC2CC3CCC(C2)N3C(C)c2ccc(OCCCCN(C)C)c(C)c2C)cc1Cl
• InChI: InChI=1S/C31H44ClN3O3/c1-20-21(2)29(38-16-8-7-15-34(4)5)14-12-27(20)22(3)35-25-10-11-26(35)19-24(18-25)33-31(36)23-9-13-30(37-6)28(32)17-23/h9,12-14,17,22,24-26H,7-8,10-11,15-16,18-19H2,1-6H3,(H,33,36)
• InChIKey: INVHPHMGMIHSSW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.16
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide?

The IUPAC name of 3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide (CID 143623398) is 3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide.

What is the SMILES notation for 3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide?

The canonical SMILES for 3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC2CC3CCC(C2)N3C(C)c2ccc(OCCCCN(C)C)c(C)c2C)cc1Cl.

What is the InChIKey of 3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide?

The InChIKey is INVHPHMGMIHSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN3O3/c1-20-21(2)29(38-16-8-7-15-34(4)5)14-12-27(20)22(3)35-25-10-11-26(35)19-24(18-25)33-31(36)23-9-13-30(37-6)28(32)17-23/h9,12-14,17,22,24-26H,7-8,10-11,15-16,18-19H2,1-6H3,(H,33,36).

What are the key properties of 3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide?

3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide has a molecular weight of 542.16 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[8-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 143623398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).