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

C24H31N3O5 — CID 11957217

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

N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (PubChem CID 11957217) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
• PubChem CID: 11957217
• Molecular Formula: C24H31N3O5
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.23
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(CNC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1
• InChI: InChI=1S/C24H31N3O5/c1-31-19-8-4-17(5-9-19)15-26-24(30)18-6-2-16(3-7-18)14-25-20-21(23(29)22(20)28)27-10-12-32-13-11-27/h4-5,8-9,16,18,25H,2-3,6-7,10-15H2,1H3,(H,26,30)
• InChIKey: CRZFFRKEHOCMKO-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	1.66
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-[(4-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (CID 11957217) is N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is COc1ccc(CNC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1.

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

The InChIKey is CRZFFRKEHOCMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-31-19-8-4-17(5-9-19)15-26-24(30)18-6-2-16(3-7-18)14-25-20-21(23(29)22(20)28)27-10-12-32-13-11-27/h4-5,8-9,16,18,25H,2-3,6-7,10-15H2,1H3,(H,26,30).

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

N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11957217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).