3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

C22H30IN5O — CID 111087316

About 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide

3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (PubChem CID 111087316) has the molecular formula C22H30IN5O and a molecular weight of 507.42 g/mol. Its IUPAC name is 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
• PubChem CID: 111087316
• Molecular Formula: C22H30IN5O
• Molecular Weight: 507.42 g/mol
• Exact Mass: 507.15
• IUPAC Name: 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
• SMILES: CN(C)CCNC(=O)c1cccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)c1.I
• InChI: InChI=1S/C22H29N5O.HI/c1-27(2)12-11-24-21(28)19-8-3-5-16(13-19)15-25-22(23)26-20-10-9-17-6-4-7-18(17)14-20;/h3,5,8-10,13-14H,4,6-7,11-12,15H2,1-2H3,(H,24,28)(H3,23,25,26);1H
• InChIKey: PCXHDJSFUHNHJQ-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 82.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

The IUPAC name of 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide (CID 111087316) is 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide.

What is the SMILES notation for 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

The canonical SMILES for 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is CN(C)CCNC(=O)c1cccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)c1.I.

What is the InChIKey of 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

The InChIKey is PCXHDJSFUHNHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.HI/c1-27(2)12-11-24-21(28)19-8-3-5-16(13-19)15-25-22(23)26-20-10-9-17-6-4-7-18(17)14-20;/h3,5,8-10,13-14H,4,6-7,11-12,15H2,1-2H3,(H,24,28)(H3,23,25,26);1H.

What are the key properties of 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide?

3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111087316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).