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

C28H32N2O5S — CID 4032693

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

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzamide (PubChem CID 4032693) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzamide
• PubChem CID: 4032693
• Molecular Formula: C28H32N2O5S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.20
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C28H32N2O5S/c1-5-15-30(28(32)22-9-11-23(33-2)12-10-22)20-27(31)29(19-24-7-6-17-36-24)16-14-21-8-13-25(34-3)26(18-21)35-4/h5-13,17-18H,1,14-16,19-20H2,2-4H3
• InChIKey: YPULQQWERRNHNZ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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]-4-methoxy-N-prop-2-enylbenzamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzamide (CID 4032693) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzamide.

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

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1ccc(OC)cc1.

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

The InChIKey is YPULQQWERRNHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-5-15-30(28(32)22-9-11-23(33-2)12-10-22)20-27(31)29(19-24-7-6-17-36-24)16-14-21-8-13-25(34-3)26(18-21)35-4/h5-13,17-18H,1,14-16,19-20H2,2-4H3.

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

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzamide has a molecular weight of 508.64 g/mol, XLogP of 4.67, 13 rotatable bonds, 0 hydrogen bond donors, and 6 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]-4-methoxy-N-prop-2-enylbenzamide is sourced from PubChem (CID 4032693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).