N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide

C26H35N3O5 — CID 3243049

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (PubChem CID 3243049) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
• PubChem CID: 3243049
• Molecular Formula: C26H35N3O5
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.26
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(CCNC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)cc1OC
• InChI: InChI=1S/C26H35N3O5/c1-33-20-10-7-17(15-21(20)34-2)11-12-27-26(32)19-8-5-18(6-9-19)16-28-22-23(25(31)24(22)30)29-13-3-4-14-29/h7,10,15,18-19,28H,3-6,8-9,11-14,16H2,1-2H3,(H,27,32)
• InChIKey: GHYKYBYQVDPVMZ-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	2.48
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-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide (CID 3243049) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is COc1ccc(CCNC(=O)C2CCC(CNc3c(N4CCCC4)c(=O)c3=O)CC2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

The InChIKey is GHYKYBYQVDPVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-33-20-10-7-17(15-21(20)34-2)11-12-27-26(32)19-8-5-18(6-9-19)16-28-22-23(25(31)24(22)30)29-13-3-4-14-29/h7,10,15,18-19,28H,3-6,8-9,11-14,16H2,1-2H3,(H,27,32).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 3243049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).