N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C21H31IN6O — CID 111849548

About N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111849548) has the molecular formula C21H31IN6O and a molecular weight of 510.42 g/mol. Its IUPAC name is N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111849548
• Molecular Formula: C21H31IN6O
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.16
• IUPAC Name: N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)NC1CCCCC1)NCc1ccccc1Cn1cccn1.I
• InChI: InChI=1S/C21H30N6O.HI/c1-22-21(24-15-20(28)26-19-10-3-2-4-11-19)23-14-17-8-5-6-9-18(17)16-27-13-7-12-25-27;/h5-9,12-13,19H,2-4,10-11,14-16H2,1H3,(H,26,28)(H2,22,23,24);1H
• InChIKey: WHLWHJHVJYHONS-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 83.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	2.66
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 N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111849548) is N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

What is the SMILES notation for N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The canonical SMILES for N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC1CCCCC1)NCc1ccccc1Cn1cccn1.I.

What is the InChIKey of N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The InChIKey is WHLWHJHVJYHONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O.HI/c1-22-21(24-15-20(28)26-19-10-3-2-4-11-19)23-14-17-8-5-6-9-18(17)16-27-13-7-12-25-27;/h5-9,12-13,19H,2-4,10-11,14-16H2,1H3,(H,26,28)(H2,22,23,24);1H.

What are the key properties of N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111849548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).