N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide

C25H27ClN4O2 — CID 68823852

About N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide

N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide (PubChem CID 68823852) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide
• PubChem CID: 68823852
• Molecular Formula: C25H27ClN4O2
• Molecular Weight: 450.97 g/mol
• Exact Mass: 450.18
• IUPAC Name: N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide
• SMILES: N#CCc1cccc(C(=O)NCC(=O)NC2CC3CCC(C2)N3Cc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C25H27ClN4O2/c26-20-6-4-18(5-7-20)16-30-22-8-9-23(30)14-21(13-22)29-24(31)15-28-25(32)19-3-1-2-17(12-19)10-11-27/h1-7,12,21-23H,8-10,13-16H2,(H,28,32)(H,29,31)
• InChIKey: JBKWZNFPBYTMJM-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 85.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.97
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide?

The IUPAC name of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide (CID 68823852) is N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide.

What is the SMILES notation for N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide?

The canonical SMILES for N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide is N#CCc1cccc(C(=O)NCC(=O)NC2CC3CCC(C2)N3Cc2ccc(Cl)cc2)c1.

What is the InChIKey of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide?

The InChIKey is JBKWZNFPBYTMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c26-20-6-4-18(5-7-20)16-30-22-8-9-23(30)14-21(13-22)29-24(31)15-28-25(32)19-3-1-2-17(12-19)10-11-27/h1-7,12,21-23H,8-10,13-16H2,(H,28,32)(H,29,31).

What are the key properties of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide?

N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide has a molecular weight of 450.97 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide is sourced from PubChem (CID 68823852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).