N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C21H33IN6O2 — CID 111651653

About N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111651653) has the molecular formula C21H33IN6O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 111651653
• Molecular Formula: C21H33IN6O2
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.17
• IUPAC Name: N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: Cc1nc2ccccc2n1CCCN/C(=N/CC(=O)N(C)C)NCC1CCCO1.I
• InChI: InChI=1S/C21H32N6O2.HI/c1-16-25-18-9-4-5-10-19(18)27(16)12-7-11-22-21(24-15-20(28)26(2)3)23-14-17-8-6-13-29-17;/h4-5,9-10,17H,6-8,11-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: PSMIAXNVFDMLCT-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 111651653) is N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is Cc1nc2ccccc2n1CCCN/C(=N/CC(=O)N(C)C)NCC1CCCO1.I.

What is the InChIKey of N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

The InChIKey is PSMIAXNVFDMLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2.HI/c1-16-25-18-9-4-5-10-19(18)27(16)12-7-11-22-21(24-15-20(28)26(2)3)23-14-17-8-6-13-29-17;/h4-5,9-10,17H,6-8,11-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111651653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).