N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide

C27H28N2O6S — CID 3499516

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide (PubChem CID 3499516) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide
• PubChem CID: 3499516
• Molecular Formula: C27H28N2O6S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.17
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)c1ccc(OC)cc1OC
• InChI: InChI=1S/C27H28N2O6S/c1-4-11-28(27(31)22-9-8-20(32-2)14-24(22)33-3)17-26(30)29(16-21-6-5-12-36-21)15-19-7-10-23-25(13-19)35-18-34-23/h4-10,12-14H,1,11,15-18H2,2-3H3
• InChIKey: FXXQIICSUCAQHB-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide (CID 3499516) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)c1ccc(OC)cc1OC.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide?

The InChIKey is FXXQIICSUCAQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-4-11-28(27(31)22-9-8-20(32-2)14-24(22)33-3)17-26(30)29(16-21-6-5-12-36-21)15-19-7-10-23-25(13-19)35-18-34-23/h4-10,12-14H,1,11,15-18H2,2-3H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide has a molecular weight of 508.60 g/mol, XLogP of 4.35, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide is sourced from PubChem (CID 3499516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).