1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine

C27H33Cl2N7O3 — CID 56595923

About 1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine

1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 56595923) has the molecular formula C27H33Cl2N7O3 and a molecular weight of 574.51 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
• PubChem CID: 56595923
• Molecular Formula: C27H33Cl2N7O3
• Molecular Weight: 574.51 g/mol
• Exact Mass: 573.20
• IUPAC Name: 1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
• SMILES: COc1ccc(Cn2c(NCC/N=C(\N)NC3CCCCC3)nc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1
• InChI: InChI=1S/C27H33Cl2N7O3/c1-39-21-10-7-18(8-11-21)16-35-25(32-14-13-31-24(30)33-20-5-3-2-4-6-20)34-26(37)36(27(35)38)17-19-9-12-22(28)23(29)15-19/h7-12,15,20H,2-6,13-14,16-17H2,1H3,(H3,30,31,33)(H,32,34,37)
• InChIKey: KPPXSZJCHFIZCA-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 128.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?

The IUPAC name of 1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 56595923) is 1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

What is the SMILES notation for 1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?

The canonical SMILES for 1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is COc1ccc(Cn2c(NCC/N=C(\N)NC3CCCCC3)nc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1.

What is the InChIKey of 1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?

The InChIKey is KPPXSZJCHFIZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N7O3/c1-39-21-10-7-18(8-11-21)16-35-25(32-14-13-31-24(30)33-20-5-3-2-4-6-20)34-26(37)36(27(35)38)17-19-9-12-22(28)23(29)15-19/h7-12,15,20H,2-6,13-14,16-17H2,1H3,(H3,30,31,33)(H,32,34,37).

What are the key properties of 1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?

1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 574.51 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 56595923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).