2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide

C25H31N3O6 — CID 3242812

IUPAC2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide
SMILESCCOCCCNC(=O)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O
InChIInChI=1S/C25H31N3O6/c1-3-32-13-7-12-26-25(31)24(20-8-5-4-6-9-20)28(23(30)15-27-18(2)29)16-19-10-11-21-22(14-19)34-17-33-21/h4-6,8-11,14,24H,3,7,12-13,15-17H2,1-2H3,(H,26,31)(H,27,29)
InChIKeyVPMWZGYSQGGQIE-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.16
Rot. Bonds12

About 2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide

2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide (PubChem CID 3242812) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide
PubChem CID3242812
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide
SMILESCCOCCCNC(=O)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O
InChIInChI=1S/C25H31N3O6/c1-3-32-13-7-12-26-25(31)24(20-8-5-4-6-9-20)28(23(30)15-27-18(2)29)16-19-10-11-21-22(14-19)34-17-33-21/h4-6,8-11,14,24H,3,7,12-13,15-17H2,1-2H3,(H,26,31)(H,27,29)
InChIKeyVPMWZGYSQGGQIE-UHFFFAOYSA-N
XLogP2.16
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide?
The IUPAC name of 2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide (CID 3242812) is 2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide.
What is the SMILES notation for 2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide?
The canonical SMILES for 2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide is CCOCCCNC(=O)C(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O.
What is the InChIKey of 2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide?
The InChIKey is VPMWZGYSQGGQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-3-32-13-7-12-26-25(31)24(20-8-5-4-6-9-20)28(23(30)15-27-18(2)29)16-19-10-11-21-22(14-19)34-17-33-21/h4-6,8-11,14,24H,3,7,12-13,15-17H2,1-2H3,(H,26,31)(H,27,29).
What are the key properties of 2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide?
2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide has a molecular weight of 469.54 g/mol, XLogP of 2.16, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)-(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-ethoxypropyl)-2-phenylacetamide is sourced from PubChem (CID 3242812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).