1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide

C22H37IN6O — CID 111256362

About 1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111256362) has the molecular formula C22H37IN6O and a molecular weight of 528.48 g/mol. Its IUPAC name is 1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
• PubChem CID: 111256362
• Molecular Formula: C22H37IN6O
• Molecular Weight: 528.48 g/mol
• Exact Mass: 528.21
• IUPAC Name: 1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N1CCCC(C(N)=O)C1)NC1CCC(C)CC1.I
• InChI: InChI=1S/C22H36N6O.HI/c1-3-24-22(27-19-10-8-16(2)9-11-19)26-14-17-6-4-12-25-21(17)28-13-5-7-18(15-28)20(23)29;/h4,6,12,16,18-19H,3,5,7-11,13-15H2,1-2H3,(H2,23,29)(H2,24,26,27);1H
• InChIKey: FQTXEVQESDMKQU-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 95.64 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	528.48
LogP ≤ 5	3.04
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 1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide (CID 111256362) is 1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide.

What is the SMILES notation for 1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

The canonical SMILES for 1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCCC(C(N)=O)C1)NC1CCC(C)CC1.I.

What is the InChIKey of 1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

The InChIKey is FQTXEVQESDMKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O.HI/c1-3-24-22(27-19-10-8-16(2)9-11-19)26-14-17-6-4-12-25-21(17)28-13-5-7-18(15-28)20(23)29;/h4,6,12,16,18-19H,3,5,7-11,13-15H2,1-2H3,(H2,23,29)(H2,24,26,27);1H.

What are the key properties of 1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 528.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111256362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).