1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride

C28H32ClFN4O — CID 45260437

About 1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride

1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride (PubChem CID 45260437) has the molecular formula C28H32ClFN4O and a molecular weight of 495.04 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride
• PubChem CID: 45260437
• Molecular Formula: C28H32ClFN4O
• Molecular Weight: 495.04 g/mol
• Exact Mass: 494.22
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride
• SMILES: COc1cccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1.Cl
• InChI: InChI=1S/C28H31FN4O.ClH/c1-34-25-6-4-5-21(19-25)13-16-32-17-14-24(15-18-32)30-28-31-26-7-2-3-8-27(26)33(28)20-22-9-11-23(29)12-10-22;/h2-12,19,24H,13-18,20H2,1H3,(H,30,31);1H
• InChIKey: GMUYNQOROJQBLH-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.04
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride (CID 45260437) is 1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride is COc1cccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1.Cl.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride?

The InChIKey is GMUYNQOROJQBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O.ClH/c1-34-25-6-4-5-21(19-25)13-16-32-17-14-24(15-18-32)30-28-31-26-7-2-3-8-27(26)33(28)20-22-9-11-23(29)12-10-22;/h2-12,19,24H,13-18,20H2,1H3,(H,30,31);1H.

What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride?

1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride has a molecular weight of 495.04 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-N-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine;hydrochloride is sourced from PubChem (CID 45260437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).