ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate

C19H19Cl2N3O2 — CID 18975192

IUPACethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate
SMILESCCOC(=O)N1N=C(c2ccc(N)cc2)c2cc(Cl)c(Cl)cc2CC1C
InChIInChI=1S/C19H19Cl2N3O2/c1-3-26-19(25)24-11(2)8-13-9-16(20)17(21)10-15(13)18(23-24)12-4-6-14(22)7-5-12/h4-7,9-11H,3,8,22H2,1-2H3
InChIKeyCSIWHAWYQRGMDG-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.73
Rot. Bonds2

About ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate

ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate (PubChem CID 18975192) has the molecular formula C19H19Cl2N3O2 and a molecular weight of 392.29 g/mol. Its IUPAC name is ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate
PubChem CID18975192
Molecular FormulaC19H19Cl2N3O2
Molecular Weight392.29 g/mol
Exact Mass391.09
IUPAC Nameethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate
SMILESCCOC(=O)N1N=C(c2ccc(N)cc2)c2cc(Cl)c(Cl)cc2CC1C
InChIInChI=1S/C19H19Cl2N3O2/c1-3-26-19(25)24-11(2)8-13-9-16(20)17(21)10-15(13)18(23-24)12-4-6-14(22)7-5-12/h4-7,9-11H,3,8,22H2,1-2H3
InChIKeyCSIWHAWYQRGMDG-UHFFFAOYSA-N
XLogP4.73
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate (CID 18975192) is ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate is CCOC(=O)N1N=C(c2ccc(N)cc2)c2cc(Cl)c(Cl)cc2CC1C.
What is the InChIKey of ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate?
The InChIKey is CSIWHAWYQRGMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O2/c1-3-26-19(25)24-11(2)8-13-9-16(20)17(21)10-15(13)18(23-24)12-4-6-14(22)7-5-12/h4-7,9-11H,3,8,22H2,1-2H3.
What are the key properties of ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate?
ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate has a molecular weight of 392.29 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate is sourced from PubChem (CID 18975192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).