ethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate

C19H26N2O6 — CID 74227280

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)C1CN1Cc1ccccc1OC
InChIInChI=1S/C19H26N2O6/c1-4-26-17(22)12-21(13-18(23)27-5-2)19(24)15-11-20(15)10-14-8-6-7-9-16(14)25-3/h6-9,15H,4-5,10-13H2,1-3H3
InChIKeyBHMDSPJBGBOJAC-UHFFFAOYSA-N
MW378.43 g/mol
LogP0.83
Rot. Bonds10

About ethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate

ethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate (PubChem CID 74227280) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate
PubChem CID74227280
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)C1CN1Cc1ccccc1OC
InChIInChI=1S/C19H26N2O6/c1-4-26-17(22)12-21(13-18(23)27-5-2)19(24)15-11-20(15)10-14-8-6-7-9-16(14)25-3/h6-9,15H,4-5,10-13H2,1-3H3
InChIKeyBHMDSPJBGBOJAC-UHFFFAOYSA-N
XLogP0.83
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(3S)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carbonyl]-methylamino]acetate
CID 42402554
1-[1-[(2-methoxyphenyl)methyl]piperidin-2-yl]ethanone
CID 55257955
2-(bromomethyl)-1-[(2-methoxyphenyl)methyl]aziridine
CID 102551105
ethyl 4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carboxylate
CID 694651
1-[(2-methoxyphenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]aziridine-2-carboxamide
CID 74227150
ethyl N-cyclopropyl-N-[(2-methoxyphenyl)methyl]carbamate
CID 61068925
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72849634
N-(diaminomethylidene)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 54108102
ethyl 2-[[(1R)-1-(2-methoxyphenyl)ethyl]-methylamino]acetate
CID 94157373
3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009462
methyl 1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971497
ethyl 4-(2-methoxyphenyl)-3-methyl-3-(methylamino)butanoate
CID 65237014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate (CID 74227280) is ethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate is CCOC(=O)CN(CC(=O)OCC)C(=O)C1CN1Cc1ccccc1OC.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate?
The InChIKey is BHMDSPJBGBOJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-4-26-17(22)12-21(13-18(23)27-5-2)19(24)15-11-20(15)10-14-8-6-7-9-16(14)25-3/h6-9,15H,4-5,10-13H2,1-3H3.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate?
ethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate has a molecular weight of 378.43 g/mol, XLogP of 0.83, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)-[1-[(2-methoxyphenyl)methyl]aziridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 74227280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).