diethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate

C17H22N2O4 — CID 156598538

IUPACdiethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate
SMILESCCOC(=O)C1C(C)=Nc2ccccc2NC1(C)C(=O)OCC
InChIInChI=1S/C17H22N2O4/c1-5-22-15(20)14-11(3)18-12-9-7-8-10-13(12)19-17(14,4)16(21)23-6-2/h7-10,14,19H,5-6H2,1-4H3
InChIKeyPNVQEYGASFDPGS-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.71
Rot. Bonds4

About diethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate

diethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate (PubChem CID 156598538) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is diethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate
PubChem CID156598538
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namediethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate
SMILESCCOC(=O)C1C(C)=Nc2ccccc2NC1(C)C(=O)OCC
InChIInChI=1S/C17H22N2O4/c1-5-22-15(20)14-11(3)18-12-9-7-8-10-13(12)19-17(14,4)16(21)23-6-2/h7-10,14,19H,5-6H2,1-4H3
InChIKeyPNVQEYGASFDPGS-UHFFFAOYSA-N
XLogP2.71
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
CID 11508094
diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
CID 11973529
ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate
CID 59851585
ethyl 3-methyl-2'-oxospiro[1,4-dihydropyrazole-5,3'-1H-indole]-4-carboxylate
CID 139227778
ethyl 3-methyl-2-phenylindole-3-carboxylate
CID 46854944
ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride
CID 172907953
ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate
CID 98116031
ethyl 3-methylindazole-3-carboxylate
CID 121222577
CID 159251036
CID 159251036
ethyl 3-(4-methylphenyl)-3,4-dihydroquinoxaline-2-carboxylate
CID 10780136
ethyl 2-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate
CID 154253887
ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 25272250

Frequently Asked Questions

What is the IUPAC name of diethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate?
The IUPAC name of diethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate (CID 156598538) is diethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate?
The canonical SMILES for diethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate is CCOC(=O)C1C(C)=Nc2ccccc2NC1(C)C(=O)OCC.
What is the InChIKey of diethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate?
The InChIKey is PNVQEYGASFDPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-5-22-15(20)14-11(3)18-12-9-7-8-10-13(12)19-17(14,4)16(21)23-6-2/h7-10,14,19H,5-6H2,1-4H3.
What are the key properties of diethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate?
diethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4-dimethyl-1,3-dihydro-1,5-benzodiazepine-2,3-dicarboxylate is sourced from PubChem (CID 156598538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).