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

C25H41N5O — CID 160548314

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

N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane (PubChem CID 160548314) has the molecular formula C25H41N5O and a molecular weight of 427.64 g/mol. Its IUPAC name is N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane.

Molecular Properties

• Compound Name: N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane
• PubChem CID: 160548314
• Molecular Formula: C25H41N5O
• Molecular Weight: 427.64 g/mol
• Exact Mass: 427.33
• IUPAC Name: N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane
• SMILES: C.C.C.COC(CN)CCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
• InChI: InChI=1S/C22H29N5O.3CH4/c1-28-17(14-23)11-13-27(15-21-25-18-8-2-3-9-19(18)26-21)20-10-4-6-16-7-5-12-24-22(16)20;;;/h2-3,5,7-9,12,17,20H,4,6,10-11,13-15,23H2,1H3,(H,25,26);3*1H4
• InChIKey: QXSKNFUTZIBYFN-UHFFFAOYSA-N
• XLogP: 5.11
• 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	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane?

The IUPAC name of N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane (CID 160548314) is N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane.

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

The canonical SMILES for N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane is C.C.C.COC(CN)CCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.

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

The InChIKey is QXSKNFUTZIBYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.3CH4/c1-28-17(14-23)11-13-27(15-21-25-18-8-2-3-9-19(18)26-21)20-10-4-6-16-7-5-12-24-22(16)20;;;/h2-3,5,7-9,12,17,20H,4,6,10-11,13-15,23H2,1H3,(H,25,26);3*1H4.

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

N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane has a molecular weight of 427.64 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane is sourced from PubChem (CID 160548314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).