N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

C23H35IN6O — CID 111947664

About N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (PubChem CID 111947664) has the molecular formula C23H35IN6O and a molecular weight of 538.48 g/mol. Its IUPAC name is N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
• PubChem CID: 111947664
• Molecular Formula: C23H35IN6O
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.19
• IUPAC Name: N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
• SMILES: C/N=C(\NCCCC1CCCCC1)NCc1cccc(NC(=O)Cn2cccn2)c1.I
• InChI: InChI=1S/C23H34N6O.HI/c1-24-23(25-13-6-11-19-8-3-2-4-9-19)26-17-20-10-5-12-21(16-20)28-22(30)18-29-15-7-14-27-29;/h5,7,10,12,14-16,19H,2-4,6,8-9,11,13,17-18H2,1H3,(H,28,30)(H2,24,25,26);1H
• InChIKey: SIZSLDYBLHUUKT-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 83.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

The IUPAC name of N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (CID 111947664) is N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

What is the SMILES notation for N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

The canonical SMILES for N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is C/N=C(\NCCCC1CCCCC1)NCc1cccc(NC(=O)Cn2cccn2)c1.I.

What is the InChIKey of N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

The InChIKey is SIZSLDYBLHUUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O.HI/c1-24-23(25-13-6-11-19-8-3-2-4-9-19)26-17-20-10-5-12-21(16-20)28-22(30)18-29-15-7-14-27-29;/h5,7,10,12,14-16,19H,2-4,6,8-9,11,13,17-18H2,1H3,(H,28,30)(H2,24,25,26);1H.

What are the key properties of N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide has a molecular weight of 538.48 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is sourced from PubChem (CID 111947664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).