ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate

C16H21N3O2 — CID 115536670

IUPACethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate
SMILESCCOC(=O)CN(CCn1ccnc1)Cc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-2-21-16(20)13-19(11-10-18-9-8-17-14-18)12-15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3
InChIKeyNPEHILQZNGRJJH-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.95
Rot. Bonds8

About ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate

ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate (PubChem CID 115536670) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate
PubChem CID115536670
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate
SMILESCCOC(=O)CN(CCn1ccnc1)Cc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-2-21-16(20)13-19(11-10-18-9-8-17-14-18)12-15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3
InChIKeyNPEHILQZNGRJJH-UHFFFAOYSA-N
XLogP1.95
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate
CID 115539077
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
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ethyl 2-[benzyl(2-fluoroethyl)amino]acetate
CID 80602116
ethyl 2-[benzyl-[2-[ethyl(methyl)amino]-2-oxoethyl]amino]acetate
CID 78978637
ethyl 2-[benzyl(3,3-dimethylbutyl)amino]acetate
CID 78957165
benzyl 3-imidazol-1-ylpropanoate
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ethyl 2-[benzyl(cyanomethyl)amino]acetate
CID 78977806
(3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid
CID 174596375
ethyl 2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]acetate
CID 78979113
[benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne
CID 142002586
ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate
CID 99788120
ethyl 2-[benzyl(furan-3-ylmethyl)amino]acetate
CID 5151384

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate?
The IUPAC name of ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate (CID 115536670) is ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate?
The canonical SMILES for ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate is CCOC(=O)CN(CCn1ccnc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate?
The InChIKey is NPEHILQZNGRJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-21-16(20)13-19(11-10-18-9-8-17-14-18)12-15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3.
What are the key properties of ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate?
ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate has a molecular weight of 287.36 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate is sourced from PubChem (CID 115536670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).