1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine

C20H26N2 — CID 79909917

IUPAC1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCC1(CC)CN(Cc2ccccc2)c2ccccc2CN1
InChIInChI=1S/C20H26N2/c1-3-20(4-2)16-22(15-17-10-6-5-7-11-17)19-13-9-8-12-18(19)14-21-20/h5-13,21H,3-4,14-16H2,1-2H3
InChIKeyOYHDLHSAKQFTDX-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.36
Rot. Bonds4

About 1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine

1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 79909917) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID79909917
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Name1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCC1(CC)CN(Cc2ccccc2)c2ccccc2CN1
InChIInChI=1S/C20H26N2/c1-3-20(4-2)16-22(15-17-10-6-5-7-11-17)19-13-9-8-12-18(19)14-21-20/h5-13,21H,3-4,14-16H2,1-2H3
InChIKeyOYHDLHSAKQFTDX-UHFFFAOYSA-N
XLogP4.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine (CID 79909917) is 1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine is CCC1(CC)CN(Cc2ccccc2)c2ccccc2CN1.
What is the InChIKey of 1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is OYHDLHSAKQFTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2/c1-3-20(4-2)16-22(15-17-10-6-5-7-11-17)19-13-9-8-12-18(19)14-21-20/h5-13,21H,3-4,14-16H2,1-2H3.
What are the key properties of 1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine?
1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 294.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-diethyl-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 79909917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).