acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide

C29H46N2O8 — CID 142120348

About acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide

acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide (PubChem CID 142120348) has the molecular formula C29H46N2O8 and a molecular weight of 550.69 g/mol. Its IUPAC name is acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide.

Molecular Properties

• Compound Name: acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide
• PubChem CID: 142120348
• Molecular Formula: C29H46N2O8
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.33
• IUPAC Name: acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide
• SMILES: CC(=O)O.CCCON(CCC)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)CC1CCC1CCCCO1
• InChI: InChI=1S/C27H42N2O6.C2H4O2/c1-4-11-29(35-12-5-2)26(30)18-28-17-21(14-22(28)9-10-23-8-6-7-13-32-23)20-15-24(31-3)27-25(16-20)33-19-34-27;1-2(3)4/h15-16,21-23H,4-14,17-19H2,1-3H3;1H3,(H,3,4)
• InChIKey: BUILZUZBSGAGTF-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide?

The IUPAC name of acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide (CID 142120348) is acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide.

What is the SMILES notation for acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide?

The canonical SMILES for acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide is CC(=O)O.CCCON(CCC)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)CC1CCC1CCCCO1.

What is the InChIKey of acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide?

The InChIKey is BUILZUZBSGAGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O6.C2H4O2/c1-4-11-29(35-12-5-2)26(30)18-28-17-21(14-22(28)9-10-23-8-6-7-13-32-23)20-15-24(31-3)27-25(16-20)33-19-34-27;1-2(3)4/h15-16,21-23H,4-14,17-19H2,1-3H3;1H3,(H,3,4).

What are the key properties of acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide?

acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide has a molecular weight of 550.69 g/mol, XLogP of 4.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(oxan-2-yl)ethyl]pyrrolidin-1-yl]-N-propoxy-N-propylacetamide is sourced from PubChem (CID 142120348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).