ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate

C22H19N5O2 — CID 87885358

IUPACethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)n1cnc2cncnc21
InChIInChI=1S/C22H19N5O2/c1-2-29-22(28)21(27-15-25-18-13-23-14-24-20(18)27)26-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,21H,2H2,1H3
InChIKeyNAZKJXWBQUQPTB-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.43
Rot. Bonds6

About ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate

ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate (PubChem CID 87885358) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate
PubChem CID87885358
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Nameethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)n1cnc2cncnc21
InChIInChI=1S/C22H19N5O2/c1-2-29-22(28)21(27-15-25-18-13-23-14-24-20(18)27)26-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,21H,2H2,1H3
InChIKeyNAZKJXWBQUQPTB-UHFFFAOYSA-N
XLogP3.43
TPSA82.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-2-purin-9-ylpropanoate
CID 70096273
ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate
CID 125495060
diethyl 2-(2-methyl-2-purin-9-ylpropyl)propanedioate
CID 102476127
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
ethyl 2-(benzhydrylideneamino)-3-(1-trityl-1,2,4-triazol-3-yl)propanoate
CID 90396072
ethyl 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 118318070
ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 125482183
4-purin-9-yloctan-2-one
CID 86056354
ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate
CID 87885359
ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate
CID 10545186
methyl 2-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]cyclopropane-1-carboxylate
CID 15813496
ethyl 2-(benzhydrylideneamino)-3-(2-methoxy-3-pyridinyl)propanoate
CID 87058701

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate (CID 87885358) is ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate is CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)n1cnc2cncnc21.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate?
The InChIKey is NAZKJXWBQUQPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-2-29-22(28)21(27-15-25-18-13-23-14-24-20(18)27)26-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,21H,2H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate?
ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate has a molecular weight of 385.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate is sourced from PubChem (CID 87885358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).