N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide

C31H36N2O5 — CID 176715965

About N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide

N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 176715965) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 176715965
• Molecular Formula: C31H36N2O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.26
• IUPAC Name: N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)Nc2cc(C)cc(C(C=O)C3(N(C=O)Cc4ccco4)CCCCC3)c2C)cc1
• InChI: InChI=1S/C31H36N2O5/c1-22-16-27(23(2)29(17-22)32-30(36)18-24-9-11-25(37-3)12-10-24)28(20-34)31(13-5-4-6-14-31)33(21-35)19-26-8-7-15-38-26/h7-12,15-17,20-21,28H,4-6,13-14,18-19H2,1-3H3,(H,32,36)
• InChIKey: MQOGHYDPAYLJBL-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide (CID 176715965) is N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2cc(C)cc(C(C=O)C3(N(C=O)Cc4ccco4)CCCCC3)c2C)cc1.

What is the InChIKey of N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide?

The InChIKey is MQOGHYDPAYLJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-22-16-27(23(2)29(17-22)32-30(36)18-24-9-11-25(37-3)12-10-24)28(20-34)31(13-5-4-6-14-31)33(21-35)19-26-8-7-15-38-26/h7-12,15-17,20-21,28H,4-6,13-14,18-19H2,1-3H3,(H,32,36).

What are the key properties of N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide?

N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 516.64 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[1-[formyl(furan-2-ylmethyl)amino]cyclohexyl]-2-oxoethyl]-2,5-dimethylphenyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 176715965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).