3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine

C19H32N2 — CID 83148031

IUPAC3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCC1(CC)CN(CCCC(C)C)c2ccccc2CN1
InChIInChI=1S/C19H32N2/c1-5-19(6-2)15-21(13-9-10-16(3)4)18-12-8-7-11-17(18)14-20-19/h7-8,11-12,16,20H,5-6,9-10,13-15H2,1-4H3
InChIKeyXMJJNOUWJHYPDJ-UHFFFAOYSA-N
MW288.48 g/mol
LogP4.59
Rot. Bonds6

About 3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine

3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 83148031) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID83148031
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCC1(CC)CN(CCCC(C)C)c2ccccc2CN1
InChIInChI=1S/C19H32N2/c1-5-19(6-2)15-21(13-9-10-16(3)4)18-12-8-7-11-17(18)14-20-19/h7-8,11-12,16,20H,5-6,9-10,13-15H2,1-4H3
InChIKeyXMJJNOUWJHYPDJ-UHFFFAOYSA-N
XLogP4.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine (CID 83148031) is 3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine is CCC1(CC)CN(CCCC(C)C)c2ccccc2CN1.
What is the InChIKey of 3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is XMJJNOUWJHYPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-5-19(6-2)15-21(13-9-10-16(3)4)18-12-8-7-11-17(18)14-20-19/h7-8,11-12,16,20H,5-6,9-10,13-15H2,1-4H3.
What are the key properties of 3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine?
3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 288.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 83148031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).