1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine

C18H20N2 — CID 23196886

IUPAC1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine
SMILESCCC1=CC(C2N=CN=Cc3ccccc32)=CCC1C
InChIInChI=1S/C18H20N2/c1-3-14-10-15(9-8-13(14)2)18-17-7-5-4-6-16(17)11-19-12-20-18/h4-7,9-13,18H,3,8H2,1-2H3
InChIKeyVMDGZXBDIUDXHH-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.49
Rot. Bonds2

About 1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine

1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine (PubChem CID 23196886) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine.

Molecular Properties

Compound Name1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine
PubChem CID23196886
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine
SMILESCCC1=CC(C2N=CN=Cc3ccccc32)=CCC1C
InChIInChI=1S/C18H20N2/c1-3-14-10-15(9-8-13(14)2)18-17-7-5-4-6-16(17)11-19-12-20-18/h4-7,9-13,18H,3,8H2,1-2H3
InChIKeyVMDGZXBDIUDXHH-UHFFFAOYSA-N
XLogP4.49
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine?
The IUPAC name of 1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine (CID 23196886) is 1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine.
What is the SMILES notation for 1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine?
The canonical SMILES for 1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine is CCC1=CC(C2N=CN=Cc3ccccc32)=CCC1C.
What is the InChIKey of 1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine?
The InChIKey is VMDGZXBDIUDXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-3-14-10-15(9-8-13(14)2)18-17-7-5-4-6-16(17)11-19-12-20-18/h4-7,9-13,18H,3,8H2,1-2H3.
What are the key properties of 1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine?
1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine has a molecular weight of 264.37 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-4-methylcyclohexa-1,5-dien-1-yl)-1H-2,4-benzodiazepine is sourced from PubChem (CID 23196886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).