N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride

C20H26ClN5O — CID 175826094

About N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride

N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride (PubChem CID 175826094) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride
• PubChem CID: 175826094
• Molecular Formula: C20H26ClN5O
• Molecular Weight: 387.92 g/mol
• Exact Mass: 387.18
• IUPAC Name: N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride
• SMILES: Cl.NCCCCN(Cc1nc2ccccc2[nH]1)C1CCOc2cccnc21
• InChI: InChI=1S/C20H25N5O.ClH/c21-10-3-4-12-25(14-19-23-15-6-1-2-7-16(15)24-19)17-9-13-26-18-8-5-11-22-20(17)18;/h1-2,5-8,11,17H,3-4,9-10,12-14,21H2,(H,23,24);1H
• InChIKey: YHXQYFHYOINAHA-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 80.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.92
LogP ≤ 5	3.44
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 N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride?

The IUPAC name of N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride (CID 175826094) is N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride.

What is the SMILES notation for N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride?

The canonical SMILES for N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride is Cl.NCCCCN(Cc1nc2ccccc2[nH]1)C1CCOc2cccnc21.

What is the InChIKey of N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride?

The InChIKey is YHXQYFHYOINAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O.ClH/c21-10-3-4-12-25(14-19-23-15-6-1-2-7-16(15)24-19)17-9-13-26-18-8-5-11-22-20(17)18;/h1-2,5-8,11,17H,3-4,9-10,12-14,21H2,(H,23,24);1H.

What are the key properties of N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride?

N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride has a molecular weight of 387.92 g/mol, XLogP of 3.44, 7 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)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 175826094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).