4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine

C18H19ClN2 — CID 12909708

IUPAC4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine
SMILESCCC1=Nc2ccccc2CC(c2ccc(Cl)cc2)N1C
InChIInChI=1S/C18H19ClN2/c1-3-18-20-16-7-5-4-6-14(16)12-17(21(18)2)13-8-10-15(19)11-9-13/h4-11,17H,3,12H2,1-2H3
InChIKeyVVFRZRBJMKYQAF-UHFFFAOYSA-N
MW298.82 g/mol
LogP5.01
Rot. Bonds2

About 4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine

4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine (PubChem CID 12909708) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine
PubChem CID12909708
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine
SMILESCCC1=Nc2ccccc2CC(c2ccc(Cl)cc2)N1C
InChIInChI=1S/C18H19ClN2/c1-3-18-20-16-7-5-4-6-14(16)12-17(21(18)2)13-8-10-15(19)11-9-13/h4-11,17H,3,12H2,1-2H3
InChIKeyVVFRZRBJMKYQAF-UHFFFAOYSA-N
XLogP5.01
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.82
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine?
The IUPAC name of 4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine (CID 12909708) is 4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine?
The canonical SMILES for 4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine is CCC1=Nc2ccccc2CC(c2ccc(Cl)cc2)N1C.
What is the InChIKey of 4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine?
The InChIKey is VVFRZRBJMKYQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/c1-3-18-20-16-7-5-4-6-14(16)12-17(21(18)2)13-8-10-15(19)11-9-13/h4-11,17H,3,12H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine?
4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine has a molecular weight of 298.82 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine is sourced from PubChem (CID 12909708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).