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

C24H32IN5O — CID 111803814

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

1-[[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111803814) has the molecular formula C24H32IN5O and a molecular weight of 533.46 g/mol. Its IUPAC name is 1-[[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
• PubChem CID: 111803814
• Molecular Formula: C24H32IN5O
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.17
• IUPAC Name: 1-[[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
• SMILES: I.NC(=O)C1CCCN(Cc2cccc(C/N=C(\N)Nc3ccc4c(c3)CCC4)c2)C1
• InChI: InChI=1S/C24H31N5O.HI/c25-23(30)21-8-3-11-29(16-21)15-18-5-1-4-17(12-18)14-27-24(26)28-22-10-9-19-6-2-7-20(19)13-22;/h1,4-5,9-10,12-13,21H,2-3,6-8,11,14-16H2,(H2,25,30)(H3,26,27,28);1H
• InChIKey: SHBKNYLFPZUYGM-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 96.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	3.42
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 1-[[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

The IUPAC name of 1-[[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (CID 111803814) is 1-[[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

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

The canonical SMILES for 1-[[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is I.NC(=O)C1CCCN(Cc2cccc(C/N=C(\N)Nc3ccc4c(c3)CCC4)c2)C1.

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

The InChIKey is SHBKNYLFPZUYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O.HI/c25-23(30)21-8-3-11-29(16-21)15-18-5-1-4-17(12-18)14-27-24(26)28-22-10-9-19-6-2-7-20(19)13-22;/h1,4-5,9-10,12-13,21H,2-3,6-8,11,14-16H2,(H2,25,30)(H3,26,27,28);1H.

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

1-[[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111803814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).