1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

C23H39IN6O — CID 111769166

About 1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111769166) has the molecular formula C23H39IN6O and a molecular weight of 542.51 g/mol. Its IUPAC name is 1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
• PubChem CID: 111769166
• Molecular Formula: C23H39IN6O
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.22
• IUPAC Name: 1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
• SMILES: C/N=C(\NCCN1CCCCC1)NCc1cccc(CN2CCCC(C(N)=O)C2)c1.I
• InChI: InChI=1S/C23H38N6O.HI/c1-25-23(26-10-14-28-11-3-2-4-12-28)27-16-19-7-5-8-20(15-19)17-29-13-6-9-21(18-29)22(24)30;/h5,7-8,15,21H,2-4,6,9-14,16-18H2,1H3,(H2,24,30)(H2,25,26,27);1H
• InChIKey: LKYYCOPWIPRZDM-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 85.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	2.15
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-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

The IUPAC name of 1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (CID 111769166) is 1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

What is the SMILES notation for 1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

The canonical SMILES for 1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is C/N=C(\NCCN1CCCCC1)NCc1cccc(CN2CCCC(C(N)=O)C2)c1.I.

What is the InChIKey of 1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

The InChIKey is LKYYCOPWIPRZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O.HI/c1-25-23(26-10-14-28-11-3-2-4-12-28)27-16-19-7-5-8-20(15-19)17-29-13-6-9-21(18-29)22(24)30;/h5,7-8,15,21H,2-4,6,9-14,16-18H2,1H3,(H2,24,30)(H2,25,26,27);1H.

What are the key properties of 1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?

1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 542.51 g/mol, XLogP of 2.15, 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-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111769166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).