N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)butanamide

C₂₃H₂₉ClN₂O₅S — CID 3656553

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)butanamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)butanamide (PubChem CID 3656553) 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]-4-chloro-N-(3-methoxypropyl)butanamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)butanamide
• PubChem CID: 3656553
• 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]-4-chloro-N-(3-methoxypropyl)butanamide
• SMILES: COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)CCCCl
• InChI: InChI=1S/C23H29ClN2O5S/c1-29-11-4-10-25(22(27)6-2-9-24)16-23(28)26(15-19-5-3-12-32-19)14-18-7-8-20-21(13-18)31-17-30-20/h3,5,7-8,12-13H,2,4,6,9-11,14-17H2,1H3
• InChIKey: HFCXWKDHWZRSAS-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.01
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-4-chloro-N-(3-methoxypropyl)butanamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)butanamide (CID 3656553) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)butanamide.

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

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)butanamide is COCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)CCCCl.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)butanamide?

The InChIKey is HFCXWKDHWZRSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O5S/c1-29-11-4-10-25(22(27)6-2-9-24)16-23(28)26(15-19-5-3-12-32-19)14-18-7-8-20-21(13-18)31-17-30-20/h3,5,7-8,12-13H,2,4,6,9-11,14-17H2,1H3.

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

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)butanamide has a molecular weight of 481.01 g/mol, XLogP of 3.89, 13 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]-4-chloro-N-(3-methoxypropyl)butanamide is sourced from PubChem (CID 3656553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3656553 — identifiers, structure, computed properties (public domain)

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