N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

C22H25IN6O — CID 111077114

About N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (PubChem CID 111077114) has the molecular formula C22H25IN6O and a molecular weight of 516.39 g/mol. Its IUPAC name is N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
• PubChem CID: 111077114
• Molecular Formula: C22H25IN6O
• Molecular Weight: 516.39 g/mol
• Exact Mass: 516.11
• IUPAC Name: N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
• SMILES: I.N/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H24N6O.HI/c23-22(27-20-9-8-17-5-2-6-18(17)13-20)24-14-16-4-1-7-19(12-16)26-21(29)15-28-11-3-10-25-28;/h1,3-4,7-13H,2,5-6,14-15H2,(H,26,29)(H3,23,24,27);1H
• InChIKey: OLDRJLHFTYJXJL-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 97.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.39
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

The IUPAC name of N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (CID 111077114) is N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

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

The canonical SMILES for N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is I.N/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)Nc1ccc2c(c1)CCC2.

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

The InChIKey is OLDRJLHFTYJXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O.HI/c23-22(27-20-9-8-17-5-2-6-18(17)13-20)24-14-16-4-1-7-19(12-16)26-21(29)15-28-11-3-10-25-28;/h1,3-4,7-13H,2,5-6,14-15H2,(H,26,29)(H3,23,24,27);1H.

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

N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide has a molecular weight of 516.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is sourced from PubChem (CID 111077114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).