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

C24H31IN6O2 — CID 111602672

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

1-[3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111602672) has the molecular formula C24H31IN6O2 and a molecular weight of 562.46 g/mol. Its IUPAC name is 1-[3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• PubChem CID: 111602672
• Molecular Formula: C24H31IN6O2
• Molecular Weight: 562.46 g/mol
• Exact Mass: 562.16
• IUPAC Name: 1-[3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• SMILES: C/N=C(\NCc1cccnc1N1CCC(C(N)=O)CC1)NCc1oc2ccccc2c1C.I
• InChI: InChI=1S/C24H30N6O2.HI/c1-16-19-7-3-4-8-20(19)32-21(16)15-29-24(26-2)28-14-18-6-5-11-27-23(18)30-12-9-17(10-13-30)22(25)31;/h3-8,11,17H,9-10,12-15H2,1-2H3,(H2,25,31)(H2,26,28,29);1H
• InChIKey: CUHKKQJGDTYBQU-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 108.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (CID 111602672) is 1-[3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

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

The canonical SMILES for 1-[3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is C/N=C(\NCc1cccnc1N1CCC(C(N)=O)CC1)NCc1oc2ccccc2c1C.I.

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

The InChIKey is CUHKKQJGDTYBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2.HI/c1-16-19-7-3-4-8-20(19)32-21(16)15-29-24(26-2)28-14-18-6-5-11-27-23(18)30-12-9-17(10-13-30)22(25)31;/h3-8,11,17H,9-10,12-15H2,1-2H3,(H2,25,31)(H2,26,28,29);1H.

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

1-[3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 562.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111602672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).