N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide

C29H36N2O6S — CID 4300796

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide (PubChem CID 4300796) has the molecular formula C29H36N2O6S and a molecular weight of 540.68 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
• PubChem CID: 4300796
• Molecular Formula: C29H36N2O6S
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.23
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1cccc(OC)c1
• InChI: InChI=1S/C29H36N2O6S/c1-34-16-7-14-31(29(33)23-8-5-9-24(19-23)35-2)21-28(32)30(20-25-10-6-17-38-25)15-13-22-11-12-26(36-3)27(18-22)37-4/h5-6,8-12,17-19H,7,13-16,20-21H2,1-4H3
• InChIKey: SVWVAPRLWHPNPF-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide (CID 4300796) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1cccc(OC)c1.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

The InChIKey is SVWVAPRLWHPNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6S/c1-34-16-7-14-31(29(33)23-8-5-9-24(19-23)35-2)21-28(32)30(20-25-10-6-17-38-25)15-13-22-11-12-26(36-3)27(18-22)37-4/h5-6,8-12,17-19H,7,13-16,20-21H2,1-4H3.

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide?

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 540.68 g/mol, XLogP of 4.52, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4300796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).