benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate

C13H18N2O3 — CID 170231683

IUPACbenzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate
SMILES[H]/N=C(/CNCC(=O)OCc1ccccc1)OCC
InChIInChI=1S/C13H18N2O3/c1-2-17-12(14)8-15-9-13(16)18-10-11-6-4-3-5-7-11/h3-7,14-15H,2,8-10H2,1H3/b14-12-
InChIKeyNYFATALCPNLUME-OWBHPGMISA-N
MW250.30 g/mol
LogP1.33
Rot. Bonds7

About benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate

benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate (PubChem CID 170231683) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate
PubChem CID170231683
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namebenzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate
SMILES[H]/N=C(/CNCC(=O)OCc1ccccc1)OCC
InChIInChI=1S/C13H18N2O3/c1-2-17-12(14)8-15-9-13(16)18-10-11-6-4-3-5-7-11/h3-7,14-15H,2,8-10H2,1H3/b14-12-
InChIKeyNYFATALCPNLUME-OWBHPGMISA-N
XLogP1.33
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(benzylamino)acetate;oxalic acid
CID 17052843
2-[[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetic acid
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CID 57056570
benzyl propanoate;hydrochloride
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ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
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CID 118525620
benzyl 3-carbamimidoylpentanoate
CID 138460777
ethyl 2-[[2-[benzyl-[2-[benzyl-[2-[(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl]amino]-2-oxoethyl]amino]acetate
CID 10768459
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
benzyl 2-benzamidoacetate;ethane
CID 142836612

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate?
The IUPAC name of benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate (CID 170231683) is benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate.
What is the SMILES notation for benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate?
The canonical SMILES for benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate is [H]/N=C(/CNCC(=O)OCc1ccccc1)OCC.
What is the InChIKey of benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate?
The InChIKey is NYFATALCPNLUME-OWBHPGMISA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-17-12(14)8-15-9-13(16)18-10-11-6-4-3-5-7-11/h3-7,14-15H,2,8-10H2,1H3/b14-12-.
What are the key properties of benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate?
benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate has a molecular weight of 250.30 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate is sourced from PubChem (CID 170231683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).