methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

C25H41N5O — CID 158148402

About methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 158148402) has the molecular formula C25H41N5O and a molecular weight of 427.64 g/mol. Its IUPAC name is methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

• Compound Name: methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
• PubChem CID: 158148402
• Molecular Formula: C25H41N5O
• Molecular Weight: 427.64 g/mol
• Exact Mass: 427.33
• IUPAC Name: methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
• SMILES: C.C.C.COc1cccc2[nH]c(CN(CCCCN)C3CCCc4cccnc43)nc12
• InChI: InChI=1S/C22H29N5O.3CH4/c1-28-19-11-5-9-17-22(19)26-20(25-17)15-27(14-3-2-12-23)18-10-4-7-16-8-6-13-24-21(16)18;;;/h5-6,8-9,11,13,18H,2-4,7,10,12,14-15,23H2,1H3,(H,25,26);3*1H4
• InChIKey: FUUJIVKBPOPFCL-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 80.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
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 methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

The IUPAC name of methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 158148402) is methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

What is the SMILES notation for methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

The canonical SMILES for methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is C.C.C.COc1cccc2[nH]c(CN(CCCCN)C3CCCc4cccnc43)nc12.

What is the InChIKey of methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

The InChIKey is FUUJIVKBPOPFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.3CH4/c1-28-19-11-5-9-17-22(19)26-20(25-17)15-27(14-3-2-12-23)18-10-4-7-16-8-6-13-24-21(16)18;;;/h5-6,8-9,11,13,18H,2-4,7,10,12,14-15,23H2,1H3,(H,25,26);3*1H4.

What are the key properties of methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?

methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 427.64 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methane;N'-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 158148402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).