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

C22H27N5O — CID 167276633

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

N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 167276633) has the molecular formula C22H27N5O and a molecular weight of 377.49 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.

Molecular Properties

• Compound Name: N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
• PubChem CID: 167276633
• Molecular Formula: C22H27N5O
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.22
• IUPAC Name: N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
• SMILES: COC(CN)CCN(Cc1nc2c([nH]1)C=C=C=C2)C1CCCc2cccnc21
• InChI: InChI=1S/C22H27N5O/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/h5,7-9,12,17,20H,4,6,10-11,13-15,23H2,1H3,(H,25,26)
• InChIKey: PKCWCJAWXDDFIF-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 80.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	2.84
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?

The IUPAC name of N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 167276633) is N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

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?

The canonical SMILES for N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is COC(CN)CCN(Cc1nc2c([nH]1)C=C=C=C2)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?

The InChIKey is PKCWCJAWXDDFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/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/h5,7-9,12,17,20H,4,6,10-11,13-15,23H2,1H3,(H,25,26).

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?

N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 377.49 g/mol, XLogP of 2.84, 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 is sourced from PubChem (CID 167276633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).