8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C19H19ClN4O3 — CID 18975140

IUPAC8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2CC1C
InChIInChI=1S/C19H19ClN4O3/c1-3-21-19(25)23-12(2)10-14-4-7-15(20)11-17(14)18(22-23)13-5-8-16(9-6-13)24(26)27/h4-9,11-12H,3,10H2,1-2H3,(H,21,25)
InChIKeyGNDGTWHFELKTTI-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.98
Rot. Bonds3

About 8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 18975140) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is 8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID18975140
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Name8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2CC1C
InChIInChI=1S/C19H19ClN4O3/c1-3-21-19(25)23-12(2)10-14-4-7-15(20)11-17(14)18(22-23)13-5-8-16(9-6-13)24(26)27/h4-9,11-12H,3,10H2,1-2H3,(H,21,25)
InChIKeyGNDGTWHFELKTTI-UHFFFAOYSA-N
XLogP3.98
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 18975140) is 8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CCNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2CC1C.
What is the InChIKey of 8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is GNDGTWHFELKTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-3-21-19(25)23-12(2)10-14-4-7-15(20)11-17(14)18(22-23)13-5-8-16(9-6-13)24(26)27/h4-9,11-12H,3,10H2,1-2H3,(H,21,25).
What are the key properties of 8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 386.84 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-ethyl-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 18975140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).