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

C26H35N3O3 — CID 23601964

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

N-(2,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 23601964) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
• PubChem CID: 23601964
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: N-(2,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
• SMILES: Cc1ccc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)c(C)c1
• InChI: InChI=1S/C26H35N3O3/c1-16-10-12-29(13-11-16)23-22(24(30)25(23)31)27-15-19-5-7-20(8-6-19)26(32)28-21-9-4-17(2)14-18(21)3/h4,9,14,16,19-20,27H,5-8,10-13,15H2,1-3H3,(H,28,32)
• InChIKey: NFZQXOYQBNYYRA-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide (CID 23601964) is N-(2,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide is Cc1ccc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)c(C)c1.

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

The InChIKey is NFZQXOYQBNYYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-16-10-12-29(13-11-16)23-22(24(30)25(23)31)27-15-19-5-7-20(8-6-19)26(32)28-21-9-4-17(2)14-18(21)3/h4,9,14,16,19-20,27H,5-8,10-13,15H2,1-3H3,(H,28,32).

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

N-(2,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 23601964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).