N-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide

C12H15NO3 — CID 91724093

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide
SMILESCC(=O)N(C)C(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO3/c1-8(13(3)9(2)14)10-4-5-11-12(6-10)16-7-15-11/h4-6,8H,7H2,1-3H3
InChIKeyHMAVTHHBDAOBTI-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.95
Rot. Bonds2

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide (PubChem CID 91724093) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide
PubChem CID91724093
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide
SMILESCC(=O)N(C)C(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO3/c1-8(13(3)9(2)14)10-4-5-11-12(6-10)16-7-15-11/h4-6,8H,7H2,1-3H3
InChIKeyHMAVTHHBDAOBTI-UHFFFAOYSA-N
XLogP1.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide (CID 91724093) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide is CC(=O)N(C)C(C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide?
The InChIKey is HMAVTHHBDAOBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(13(3)9(2)14)10-4-5-11-12(6-10)16-7-15-11/h4-6,8H,7H2,1-3H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide has a molecular weight of 221.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-N-methylacetamide is sourced from PubChem (CID 91724093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).