2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine

C22H28N6 — CID 10172625

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

2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine (PubChem CID 10172625) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is 2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine.

Molecular Properties

• Compound Name: 2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine
• PubChem CID: 10172625
• Molecular Formula: C22H28N6
• Molecular Weight: 376.51 g/mol
• Exact Mass: 376.24
• IUPAC Name: 2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine
• SMILES: NCC(=CCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21)CN
• InChI: InChI=1S/C22H28N6/c23-13-16(14-24)10-12-28(15-21-26-18-7-1-2-8-19(18)27-21)20-9-3-5-17-6-4-11-25-22(17)20/h1-2,4,6-8,10-11,20H,3,5,9,12-15,23-24H2,(H,26,27)
• InChIKey: BVNNURLSEBLPOJ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 96.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.51
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine?

The IUPAC name of 2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine (CID 10172625) is 2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine.

What is the SMILES notation for 2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine?

The canonical SMILES for 2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine is NCC(=CCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21)CN.

What is the InChIKey of 2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine?

The InChIKey is BVNNURLSEBLPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6/c23-13-16(14-24)10-12-28(15-21-26-18-7-1-2-8-19(18)27-21)20-9-3-5-17-6-4-11-25-22(17)20/h1-2,4,6-8,10-11,20H,3,5,9,12-15,23-24H2,(H,26,27).

What are the key properties of 2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine?

2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine has a molecular weight of 376.51 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine is sourced from PubChem (CID 10172625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).