dibenzyl-(2-ethoxy-2-oxoethylidene)azanium

C18H20NO2+ — CID 11315564

IUPACdibenzyl-(2-ethoxy-2-oxoethylidene)azanium
SMILESCCOC(=O)C=[N+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H20NO2/c1-2-21-18(20)15-19(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3/q+1
InChIKeyFBNFCVDESCYWSJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.03
Rot. Bonds6

About dibenzyl-(2-ethoxy-2-oxoethylidene)azanium

dibenzyl-(2-ethoxy-2-oxoethylidene)azanium (PubChem CID 11315564) has the molecular formula C18H20NO2+ and a molecular weight of 282.36 g/mol. Its IUPAC name is dibenzyl-(2-ethoxy-2-oxoethylidene)azanium.

Molecular Properties

Compound Namedibenzyl-(2-ethoxy-2-oxoethylidene)azanium
PubChem CID11315564
Molecular FormulaC18H20NO2+
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Namedibenzyl-(2-ethoxy-2-oxoethylidene)azanium
SMILESCCOC(=O)C=[N+](Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H20NO2/c1-2-21-18(20)15-19(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3/q+1
InChIKeyFBNFCVDESCYWSJ-UHFFFAOYSA-N
XLogP3.03
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
2-ethoxy-2-oxo-N-[(1R)-1-phenylethyl]ethanimine oxide
CID 11148746
2-ethoxy-N-[(4-methoxyphenyl)methyl]-2-oxoethanimine oxide
CID 11379379
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenyliminoacetate
CID 7095267
ethyl 2-phenylmethoxycarbonyliminoacetate
CID 71407437
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl 6-phenylhexa-2,3-dienoate
CID 122224690

Frequently Asked Questions

What is the IUPAC name of dibenzyl-(2-ethoxy-2-oxoethylidene)azanium?
The IUPAC name of dibenzyl-(2-ethoxy-2-oxoethylidene)azanium (CID 11315564) is dibenzyl-(2-ethoxy-2-oxoethylidene)azanium.
What is the SMILES notation for dibenzyl-(2-ethoxy-2-oxoethylidene)azanium?
The canonical SMILES for dibenzyl-(2-ethoxy-2-oxoethylidene)azanium is CCOC(=O)C=[N+](Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of dibenzyl-(2-ethoxy-2-oxoethylidene)azanium?
The InChIKey is FBNFCVDESCYWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20NO2/c1-2-21-18(20)15-19(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3/q+1.
What are the key properties of dibenzyl-(2-ethoxy-2-oxoethylidene)azanium?
dibenzyl-(2-ethoxy-2-oxoethylidene)azanium has a molecular weight of 282.36 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-(2-ethoxy-2-oxoethylidene)azanium is sourced from PubChem (CID 11315564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).