3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide

C36H55N5O2 — CID 166958037

About 3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide

3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide (PubChem CID 166958037) has the molecular formula C36H55N5O2 and a molecular weight of 589.87 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide
• PubChem CID: 166958037
• Molecular Formula: C36H55N5O2
• Molecular Weight: 589.87 g/mol
• Exact Mass: 589.44
• IUPAC Name: 3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide
• SMILES: CCCCN1C(=O)C(CNC(=O)c2cc(-c3ccc(CN(C)C)cc3)cc(N(C)C3CCC(N)CC3)c2C)C(C)CC1C
• InChI: InChI=1S/C36H55N5O2/c1-8-9-18-41-25(3)19-24(2)33(36(41)43)22-38-35(42)32-20-29(28-12-10-27(11-13-28)23-39(5)6)21-34(26(32)4)40(7)31-16-14-30(37)15-17-31/h10-13,20-21,24-25,30-31,33H,8-9,14-19,22-23,37H2,1-7H3,(H,38,42)
• InChIKey: VWWIBKJBVMEWNU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 81.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.87
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide?

The IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide (CID 166958037) is 3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide.

What is the SMILES notation for 3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide?

The canonical SMILES for 3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide is CCCCN1C(=O)C(CNC(=O)c2cc(-c3ccc(CN(C)C)cc3)cc(N(C)C3CCC(N)CC3)c2C)C(C)CC1C.

What is the InChIKey of 3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide?

The InChIKey is VWWIBKJBVMEWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N5O2/c1-8-9-18-41-25(3)19-24(2)33(36(41)43)22-38-35(42)32-20-29(28-12-10-27(11-13-28)23-39(5)6)21-34(26(32)4)40(7)31-16-14-30(37)15-17-31/h10-13,20-21,24-25,30-31,33H,8-9,14-19,22-23,37H2,1-7H3,(H,38,42).

What are the key properties of 3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide?

3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide has a molecular weight of 589.87 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-aminocyclohexyl)-methylamino]-N-[(1-butyl-4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-5-[4-[(dimethylamino)methyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 166958037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).