N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide

C23H29ClN2O5S — CID 4259895

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide (PubChem CID 4259895) has the molecular formula C23H29ClN2O5S and a molecular weight of 481.01 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide
• PubChem CID: 4259895
• Molecular Formula: C23H29ClN2O5S
• Molecular Weight: 481.01 g/mol
• Exact Mass: 480.15
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide
• SMILES: COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)C(C)(C)CCl
• InChI: InChI=1S/C23H29ClN2O5S/c1-23(2,15-24)22(28)25(8-9-29-3)14-21(27)26(13-18-5-4-10-32-18)12-17-6-7-19-20(11-17)31-16-30-19/h4-7,10-11H,8-9,12-16H2,1-3H3
• InChIKey: VZFMOFVRYDTMQX-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.01
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide (CID 4259895) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide is COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)C(C)(C)CCl.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide?

The InChIKey is VZFMOFVRYDTMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O5S/c1-23(2,15-24)22(28)25(8-9-29-3)14-21(27)26(13-18-5-4-10-32-18)12-17-6-7-19-20(11-17)31-16-30-19/h4-7,10-11H,8-9,12-16H2,1-3H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide has a molecular weight of 481.01 g/mol, XLogP of 3.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 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]-3-chloro-N-(2-methoxyethyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 4259895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).