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

C20H24N2O2 — CID 12909712

IUPAC4-(3,4-dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine
SMILESCCC1=Nc2ccccc2CC(c2ccc(OC)c(OC)c2)N1C
InChIInChI=1S/C20H24N2O2/c1-5-20-21-16-9-7-6-8-14(16)12-17(22(20)2)15-10-11-18(23-3)19(13-15)24-4/h6-11,13,17H,5,12H2,1-4H3
InChIKeyPGKPOUSGYKMILF-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.37
Rot. Bonds4

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

4-(3,4-dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine (PubChem CID 12909712) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine
PubChem CID12909712
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name4-(3,4-dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine
SMILESCCC1=Nc2ccccc2CC(c2ccc(OC)c(OC)c2)N1C
InChIInChI=1S/C20H24N2O2/c1-5-20-21-16-9-7-6-8-14(16)12-17(22(20)2)15-10-11-18(23-3)19(13-15)24-4/h6-11,13,17H,5,12H2,1-4H3
InChIKeyPGKPOUSGYKMILF-UHFFFAOYSA-N
XLogP4.37
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine (CID 12909712) is 4-(3,4-dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine is CCC1=Nc2ccccc2CC(c2ccc(OC)c(OC)c2)N1C.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine?
The InChIKey is PGKPOUSGYKMILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-5-20-21-16-9-7-6-8-14(16)12-17(22(20)2)15-10-11-18(23-3)19(13-15)24-4/h6-11,13,17H,5,12H2,1-4H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine?
4-(3,4-dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine has a molecular weight of 324.42 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-ethyl-3-methyl-4,5-dihydro-1,3-benzodiazepine is sourced from PubChem (CID 12909712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).