1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide

C24H35IN6O — CID 111172434

About 1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111172434) has the molecular formula C24H35IN6O and a molecular weight of 550.49 g/mol. Its IUPAC name is 1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
• PubChem CID: 111172434
• Molecular Formula: C24H35IN6O
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.19
• IUPAC Name: 1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
• SMILES: C/N=C(/NCc1cccnc1N1CCCC(C(N)=O)C1)NC(C)CCc1ccccc1.I
• InChI: InChI=1S/C24H34N6O.HI/c1-18(12-13-19-8-4-3-5-9-19)29-24(26-2)28-16-20-10-6-14-27-23(20)30-15-7-11-21(17-30)22(25)31;/h3-6,8-10,14,18,21H,7,11-13,15-17H2,1-2H3,(H2,25,31)(H2,26,28,29);1H
• InChIKey: NKGAJUDJCNEYHX-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 95.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	3.09
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-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide (CID 111172434) is 1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide.

What is the SMILES notation for 1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

The canonical SMILES for 1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide is C/N=C(/NCc1cccnc1N1CCCC(C(N)=O)C1)NC(C)CCc1ccccc1.I.

What is the InChIKey of 1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

The InChIKey is NKGAJUDJCNEYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O.HI/c1-18(12-13-19-8-4-3-5-9-19)29-24(26-2)28-16-20-10-6-14-27-23(20)30-15-7-11-21(17-30)22(25)31;/h3-6,8-10,14,18,21H,7,11-13,15-17H2,1-2H3,(H2,25,31)(H2,26,28,29);1H.

What are the key properties of 1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide?

1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111172434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).