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

C22H27N5 — CID 10193750

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

N-(1H-benzimidazol-2-ylmethyl)-2-methylidene-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 10193750) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-methylidene-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-2-methylidene-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
• PubChem CID: 10193750
• Molecular Formula: C22H27N5
• Molecular Weight: 361.49 g/mol
• Exact Mass: 361.23
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-2-methylidene-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
• SMILES: C=C(CCN)CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
• InChI: InChI=1S/C22H27N5/c1-16(11-12-23)14-27(15-21-25-18-8-2-3-9-19(18)26-21)20-10-4-6-17-7-5-13-24-22(17)20/h2-3,5,7-9,13,20H,1,4,6,10-12,14-15,23H2,(H,25,26)
• InChIKey: DMQXYCWLZAMGFV-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 70.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.49
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-methylidene-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 10193750) is N-(1H-benzimidazol-2-ylmethyl)-2-methylidene-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

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

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

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

The InChIKey is DMQXYCWLZAMGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-16(11-12-23)14-27(15-21-25-18-8-2-3-9-19(18)26-21)20-10-4-6-17-7-5-13-24-22(17)20/h2-3,5,7-9,13,20H,1,4,6,10-12,14-15,23H2,(H,25,26).

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

N-(1H-benzimidazol-2-ylmethyl)-2-methylidene-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 361.49 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-2-methylidene-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 10193750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).