ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate

C19H20N2O3 — CID 11508094

IUPACethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2ccccc2NC1c1ccc(O)cc1
InChIInChI=1S/C19H20N2O3/c1-3-24-19(23)17-12(2)20-15-6-4-5-7-16(15)21-18(17)13-8-10-14(22)11-9-13/h4-11,17-18,21-22H,3H2,1-2H3
InChIKeyPZOKGGNGSIDNCY-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.83
Rot. Bonds3

About ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate

ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 11508094) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID11508094
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nameethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2ccccc2NC1c1ccc(O)cc1
InChIInChI=1S/C19H20N2O3/c1-3-24-19(23)17-12(2)20-15-6-4-5-7-16(15)21-18(17)13-8-10-14(22)11-9-13/h4-11,17-18,21-22H,3H2,1-2H3
InChIKeyPZOKGGNGSIDNCY-UHFFFAOYSA-N
XLogP3.83
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)methyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921266
ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123555417
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
ethyl 6-(4-cyanophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91187960
ethyl 6-(2-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91210558
diethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate
CID 156598538
methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
CID 141235758
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
ethyl 3-(4-methylphenyl)-3,4-dihydroquinoxaline-2-carboxylate
CID 10780136
ethyl 4-methyl-2-oxo-6-(2-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91489236
ethyl 4-(chloromethyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921060
ethyl 6-(furan-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90759980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate (CID 11508094) is ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1C(C)=Nc2ccccc2NC1c1ccc(O)cc1.
What is the InChIKey of ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is PZOKGGNGSIDNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-3-24-19(23)17-12(2)20-15-6-4-5-7-16(15)21-18(17)13-8-10-14(22)11-9-13/h4-11,17-18,21-22H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 11508094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).