4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide

C32H42N8O4 — CID 142027014

About 4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide

4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide (PubChem CID 142027014) has the molecular formula C32H42N8O4 and a molecular weight of 602.74 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide.

Molecular Properties

• Compound Name: 4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
• PubChem CID: 142027014
• Molecular Formula: C32H42N8O4
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.33
• IUPAC Name: 4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
• SMILES: [H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2ccc3c(c2)C(=O)N(CCCC)C3=O)C2CCC(C(C)(C)C)CC2)cc1
• InChI: InChI=1S/C32H42N8O4/c1-5-6-17-39-28(42)25-16-13-23(18-26(25)29(39)43)35-31(44)40(24-14-11-22(12-15-24)32(2,3)4)19-20-7-9-21(10-8-20)27(41)36-30(33)37-38-34/h7-10,13,16,18,22,24H,5-6,11-12,14-15,17,19H2,1-4H3,(H,35,44)(H4,33,34,36,37,41)
• InChIKey: KFODXGWWPVDHOL-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 173.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?

The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide (CID 142027014) is 4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide.

What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?

The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide is [H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2ccc3c(c2)C(=O)N(CCCC)C3=O)C2CCC(C(C)(C)C)CC2)cc1.

What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?

The InChIKey is KFODXGWWPVDHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O4/c1-5-6-17-39-28(42)25-16-13-23(18-26(25)29(39)43)35-31(44)40(24-14-11-22(12-15-24)32(2,3)4)19-20-7-9-21(10-8-20)27(41)36-30(33)37-38-34/h7-10,13,16,18,22,24H,5-6,11-12,14-15,17,19H2,1-4H3,(H,35,44)(H4,33,34,36,37,41).

What are the key properties of 4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide?

4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide has a molecular weight of 602.74 g/mol, XLogP of 5.71, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide is sourced from PubChem (CID 142027014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).