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

C19H30N2 — CID 79909104

IUPAC3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCCC(C)CN1CC(C)(C2CC2)NCc2ccccc21
InChIInChI=1S/C19H30N2/c1-4-7-15(2)13-21-14-19(3,17-10-11-17)20-12-16-8-5-6-9-18(16)21/h5-6,8-9,15,17,20H,4,7,10-14H2,1-3H3
InChIKeyAJDAEKOYXFQZAO-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.20
Rot. Bonds5

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

3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 79909104) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID79909104
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCCC(C)CN1CC(C)(C2CC2)NCc2ccccc21
InChIInChI=1S/C19H30N2/c1-4-7-15(2)13-21-14-19(3,17-10-11-17)20-12-16-8-5-6-9-18(16)21/h5-6,8-9,15,17,20H,4,7,10-14H2,1-3H3
InChIKeyAJDAEKOYXFQZAO-UHFFFAOYSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine (CID 79909104) is 3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine is CCCC(C)CN1CC(C)(C2CC2)NCc2ccccc21.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is AJDAEKOYXFQZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-4-7-15(2)13-21-14-19(3,17-10-11-17)20-12-16-8-5-6-9-18(16)21/h5-6,8-9,15,17,20H,4,7,10-14H2,1-3H3.
What are the key properties of 3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine?
3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 286.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 79909104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).