N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide

C26H35N3O5 — CID 5309259

About N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide

N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 5309259) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
• PubChem CID: 5309259
• Molecular Formula: C26H35N3O5
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.26
• IUPAC Name: N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)c1
• InChI: InChI=1S/C26H35N3O5/c1-16-10-12-29(13-11-16)23-22(24(30)25(23)31)27-15-17-4-6-18(7-5-17)26(32)28-20-14-19(33-2)8-9-21(20)34-3/h8-9,14,16-18,27H,4-7,10-13,15H2,1-3H3,(H,28,32)
• InChIKey: YVUDILCVVADQQB-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide (CID 5309259) is N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide is COc1ccc(OC)c(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)c1.

What is the InChIKey of N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide?

The InChIKey is YVUDILCVVADQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-16-10-12-29(13-11-16)23-22(24(30)25(23)31)27-15-17-4-6-18(7-5-17)26(32)28-20-14-19(33-2)8-9-21(20)34-3/h8-9,14,16-18,27H,4-7,10-13,15H2,1-3H3,(H,28,32).

What are the key properties of N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide?

N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethoxyphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5309259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).