ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate

C22H19N5O2 — CID 87885359

IUPACethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ncc2[nH]cnc2n1
InChIInChI=1S/C22H19N5O2/c1-2-29-22(28)19(21-23-13-17-20(27-21)25-14-24-17)26-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,19H,2H2,1H3,(H,23,24,25,27)
InChIKeyMHQLAVNKANISGT-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.49
Rot. Bonds6

About ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate

ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate (PubChem CID 87885359) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate
PubChem CID87885359
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Nameethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ncc2[nH]cnc2n1
InChIInChI=1S/C22H19N5O2/c1-2-29-22(28)19(21-23-13-17-20(27-21)25-14-24-17)26-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,19H,2H2,1H3,(H,23,24,25,27)
InChIKeyMHQLAVNKANISGT-UHFFFAOYSA-N
XLogP3.49
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate
CID 125495060
ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 125482183
ethyl 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 118318070
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
2-(7H-purin-2-ylmethoxy)ethyl benzoate
CID 154224855
methyl 3-[1-(benzhydrylideneamino)-2-ethoxy-2-oxoethyl]-1H-indole-7-carboxylate
CID 11797373
ethyl 2-(benzhydrylideneamino)-2-purin-9-ylacetate
CID 87885358
ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate
CID 73226409
9H-fluoren-9-ylmethyl 7H-purine-2-carboxylate
CID 140977622
ethyl 2-(benzhydrylideneamino)-2-[3-fluoro-4-(trifluoromethoxy)phenyl]acetate
CID 121361722
ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride
CID 157201126
ethyl 2-(benzhydrylideneamino)-3-(2-methoxy-3-pyridinyl)propanoate
CID 87058701

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate (CID 87885359) is ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate is CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ncc2[nH]cnc2n1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate?
The InChIKey is MHQLAVNKANISGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-2-29-22(28)19(21-23-13-17-20(27-21)25-14-24-17)26-18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14,19H,2H2,1H3,(H,23,24,25,27).
What are the key properties of ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate?
ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate has a molecular weight of 385.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-2-(7H-purin-2-yl)acetate is sourced from PubChem (CID 87885359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).