1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine

C25H34N4O — CID 31018719

About 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine

1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine (PubChem CID 31018719) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine.

Molecular Properties

• Compound Name: 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine
• PubChem CID: 31018719
• Molecular Formula: C25H34N4O
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.27
• IUPAC Name: 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine
• SMILES: COc1ccccc1CCN1CCC[C@H](CN(C)Cc2nc3ccccc3n2C)C1
• InChI: InChI=1S/C25H34N4O/c1-27(19-25-26-22-11-5-6-12-23(22)28(25)2)17-20-9-8-15-29(18-20)16-14-21-10-4-7-13-24(21)30-3/h4-7,10-13,20H,8-9,14-19H2,1-3H3/t20-/m1/s1
• InChIKey: GTJYSNXNGBMYCU-HXUWFJFHSA-N
• XLogP: 3.97
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine?

The IUPAC name of 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine (CID 31018719) is 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine.

What is the SMILES notation for 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine?

The canonical SMILES for 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine is COc1ccccc1CCN1CCC[C@H](CN(C)Cc2nc3ccccc3n2C)C1.

What is the InChIKey of 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine?

The InChIKey is GTJYSNXNGBMYCU-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34N4O/c1-27(19-25-26-22-11-5-6-12-23(22)28(25)2)17-20-9-8-15-29(18-20)16-14-21-10-4-7-13-24(21)30-3/h4-7,10-13,20H,8-9,14-19H2,1-3H3/t20-/m1/s1.

What are the key properties of 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine?

1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine has a molecular weight of 406.57 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 31018719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).