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

C23H29N3O5 — CID 23602017

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

N-(2-methoxyphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (PubChem CID 23602017) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
• PubChem CID: 23602017
• Molecular Formula: C23H29N3O5
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.21
• IUPAC Name: N-(2-methoxyphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
• SMILES: COc1ccccc1NC(=O)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1
• InChI: InChI=1S/C23H29N3O5/c1-30-18-5-3-2-4-17(18)25-23(29)16-8-6-15(7-9-16)14-24-19-20(22(28)21(19)27)26-10-12-31-13-11-26/h2-5,15-16,24H,6-14H2,1H3,(H,25,29)
• InChIKey: PJZUREOXXJCYIW-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	1.98
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-methoxyphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-(2-methoxyphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (CID 23602017) is N-(2-methoxyphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for N-(2-methoxyphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is COc1ccccc1NC(=O)C1CCC(CNc2c(N3CCOCC3)c(=O)c2=O)CC1.

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

The InChIKey is PJZUREOXXJCYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-30-18-5-3-2-4-17(18)25-23(29)16-8-6-15(7-9-16)14-24-19-20(22(28)21(19)27)26-10-12-31-13-11-26/h2-5,15-16,24H,6-14H2,1H3,(H,25,29).

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

N-(2-methoxyphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 23602017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).