2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide

C28H29ClN6O2 — CID 58842799

About 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide

2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide (PubChem CID 58842799) has the molecular formula C28H29ClN6O2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide
• PubChem CID: 58842799
• Molecular Formula: C28H29ClN6O2
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.20
• IUPAC Name: 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide
• SMILES: C/N=C(\NC#N)NC1CCC(CNC(=O)c2cccnc2Oc2ccc(Cl)cc2)(c2ccccc2)CC1
• InChI: InChI=1S/C28H29ClN6O2/c1-31-27(34-19-30)35-22-13-15-28(16-14-22,20-6-3-2-4-7-20)18-33-25(36)24-8-5-17-32-26(24)37-23-11-9-21(29)10-12-23/h2-12,17,22H,13-16,18H2,1H3,(H,33,36)(H2,31,34,35)
• InChIKey: DUZAFDMXLSQEIC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 111.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide (CID 58842799) is 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide is C/N=C(\NC#N)NC1CCC(CNC(=O)c2cccnc2Oc2ccc(Cl)cc2)(c2ccccc2)CC1.

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

The InChIKey is DUZAFDMXLSQEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2/c1-31-27(34-19-30)35-22-13-15-28(16-14-22,20-6-3-2-4-7-20)18-33-25(36)24-8-5-17-32-26(24)37-23-11-9-21(29)10-12-23/h2-12,17,22H,13-16,18H2,1H3,(H,33,36)(H2,31,34,35).

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

2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 58842799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).