N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride

C12H17ClN2O4 — CID 119735550

IUPACN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
SMILESCNCC(=O)NCCOc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C12H16N2O4.ClH/c1-13-7-12(15)14-4-5-16-9-2-3-10-11(6-9)18-8-17-10;/h2-3,6,13H,4-5,7-8H2,1H3,(H,14,15);1H
InChIKeyPYOCBUAPBUHSPQ-UHFFFAOYSA-N
MW288.73 g/mol
LogP0.55
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride (PubChem CID 119735550) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
PubChem CID119735550
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
SMILESCNCC(=O)NCCOc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C12H16N2O4.ClH/c1-13-7-12(15)14-4-5-16-9-2-3-10-11(6-9)18-8-17-10;/h2-3,6,13H,4-5,7-8H2,1H3,(H,14,15);1H
InChIKeyPYOCBUAPBUHSPQ-UHFFFAOYSA-N
XLogP0.55
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
2-(4-acetylphenoxy)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]acetamide
CID 55747511
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
N-[2-[2-(1,3-benzodioxol-5-yloxy)ethylamino]-2-oxoethyl]-2-iodobenzamide
CID 55847087
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 55747351
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167762290
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea
CID 112975151
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea
CID 154773996
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121430
(2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride
CID 119296028

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride (CID 119735550) is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride is CNCC(=O)NCCOc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride?
The InChIKey is PYOCBUAPBUHSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4.ClH/c1-13-7-12(15)14-4-5-16-9-2-3-10-11(6-9)18-8-17-10;/h2-3,6,13H,4-5,7-8H2,1H3,(H,14,15);1H.
What are the key properties of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride?
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride has a molecular weight of 288.73 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride is sourced from PubChem (CID 119735550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).