ethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate

C22H24N2O4 — CID 102167787

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)CC1Nc2ccc(-c3ccccc3)cc2NC=C1C(=O)OCC
InChIInChI=1S/C22H24N2O4/c1-3-27-21(25)13-19-17(22(26)28-4-2)14-23-20-12-16(10-11-18(20)24-19)15-8-6-5-7-9-15/h5-12,14,19,23-24H,3-4,13H2,1-2H3
InChIKeyVJIKIHXEUCFXOM-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.96
Rot. Bonds6

About ethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 102167787) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID102167787
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)CC1Nc2ccc(-c3ccccc3)cc2NC=C1C(=O)OCC
InChIInChI=1S/C22H24N2O4/c1-3-27-21(25)13-19-17(22(26)28-4-2)14-23-20-12-16(10-11-18(20)24-19)15-8-6-5-7-9-15/h5-12,14,19,23-24H,3-4,13H2,1-2H3
InChIKeyVJIKIHXEUCFXOM-UHFFFAOYSA-N
XLogP3.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate
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CID 92981422
ethyl 2-(2,3-diphenylcycloprop-2-en-1-yl)acetate
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ethyl 4-azulen-2-ylbenzoate
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(2-ethoxy-2-oxoethyl) 4-phenylbenzoate
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ethyl 2-ethoxy-4-phenylbenzoate
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1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
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bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 2-(2-oxo-3,4-dihydro-1H-quinazolin-4-yl)acetate
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ethyl 2-(4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-yl)acetate
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ethyl 2-(7-methoxy-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
CID 13155666
ethyl 2-oxo-5-phenylspiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 71200842

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate (CID 102167787) is ethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)CC1Nc2ccc(-c3ccccc3)cc2NC=C1C(=O)OCC.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is VJIKIHXEUCFXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-3-27-21(25)13-19-17(22(26)28-4-2)14-23-20-12-16(10-11-18(20)24-19)15-8-6-5-7-9-15/h5-12,14,19,23-24H,3-4,13H2,1-2H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-7-phenyl-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 102167787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).