N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide

C13H18N2O3 — CID 115158021

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
SMILESCCNCC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-2-14-8-13(16)15-6-5-10-3-4-11-12(7-10)18-9-17-11/h3-4,7,14H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyJXJQJRNZPIADIN-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.68
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide (PubChem CID 115158021) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
PubChem CID115158021
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
SMILESCCNCC(=O)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-2-14-8-13(16)15-6-5-10-3-4-11-12(7-10)18-9-17-11/h3-4,7,14H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyJXJQJRNZPIADIN-UHFFFAOYSA-N
XLogP0.68
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide
CID 87011212
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-tert-butylsulfanylacetamide
CID 35371796
N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 18117931
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
CID 115154322
N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]furan-2-carboxamide
CID 17463093
N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-chlorobenzamide
CID 18159580
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-methylbutylsulfanyl)acetamide
CID 86836449

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide (CID 115158021) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide is CCNCC(=O)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide?
The InChIKey is JXJQJRNZPIADIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-14-8-13(16)15-6-5-10-3-4-11-12(7-10)18-9-17-11/h3-4,7,14H,2,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide has a molecular weight of 250.30 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide is sourced from PubChem (CID 115158021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).