N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C24H30IN7O2 — CID 111633066

About N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111633066) has the molecular formula C24H30IN7O2 and a molecular weight of 575.46 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• PubChem CID: 111633066
• Molecular Formula: C24H30IN7O2
• Molecular Weight: 575.46 g/mol
• Exact Mass: 575.15
• IUPAC Name: N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCCc1cccc(C(=O)NC)c1)NCc1cccc(NC(=O)Cn2cccn2)c1.I
• InChI: InChI=1S/C24H29N7O2.HI/c1-25-23(33)20-8-3-6-18(14-20)10-12-27-24(26-2)28-16-19-7-4-9-21(15-19)30-22(32)17-31-13-5-11-29-31;/h3-9,11,13-15H,10,12,16-17H2,1-2H3,(H,25,33)(H,30,32)(H2,26,27,28);1H
• InChIKey: GWEZWTLDFHZCRU-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 112.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.46
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
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 N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111633066) is N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCc1cccc(C(=O)NC)c1)NCc1cccc(NC(=O)Cn2cccn2)c1.I.

What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

The InChIKey is GWEZWTLDFHZCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2.HI/c1-25-23(33)20-8-3-6-18(14-20)10-12-27-24(26-2)28-16-19-7-4-9-21(15-19)30-22(32)17-31-13-5-11-29-31;/h3-9,11,13-15H,10,12,16-17H2,1-2H3,(H,25,33)(H,30,32)(H2,26,27,28);1H.

What are the key properties of N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?

N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 575.46 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111633066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).