2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide

C24H29IN6O — CID 89353808

About 2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide

2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide (PubChem CID 89353808) has the molecular formula C24H29IN6O and a molecular weight of 544.44 g/mol. Its IUPAC name is 2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide
• PubChem CID: 89353808
• Molecular Formula: C24H29IN6O
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.14
• IUPAC Name: 2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide
• SMILES: C/N=C(\NC#N)NC1CCC(CNC(=O)c2cccc(CI)c2N)(c2ccccc2)CC1
• InChI: InChI=1S/C24H29IN6O/c1-28-23(30-16-26)31-19-10-12-24(13-11-19,18-7-3-2-4-8-18)15-29-22(32)20-9-5-6-17(14-25)21(20)27/h2-9,19H,10-15,27H2,1H3,(H,29,32)(H2,28,30,31)
• InChIKey: WPGKKOZQOBRZPD-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 115.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide?

The IUPAC name of 2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide (CID 89353808) is 2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide.

What is the SMILES notation for 2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide?

The canonical SMILES for 2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide is C/N=C(\NC#N)NC1CCC(CNC(=O)c2cccc(CI)c2N)(c2ccccc2)CC1.

What is the InChIKey of 2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide?

The InChIKey is WPGKKOZQOBRZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29IN6O/c1-28-23(30-16-26)31-19-10-12-24(13-11-19,18-7-3-2-4-8-18)15-29-22(32)20-9-5-6-17(14-25)21(20)27/h2-9,19H,10-15,27H2,1H3,(H,29,32)(H2,28,30,31).

What are the key properties of 2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide?

2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide has a molecular weight of 544.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]-3-(iodomethyl)benzamide is sourced from PubChem (CID 89353808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).