3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine

C18H28N2 — CID 107888760

IUPAC3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCCC(C)N1CC(C)(C2CC2)NCc2ccccc21
InChIInChI=1S/C18H28N2/c1-4-7-14(2)20-13-18(3,16-10-11-16)19-12-15-8-5-6-9-17(15)20/h5-6,8-9,14,16,19H,4,7,10-13H2,1-3H3
InChIKeyDGVBKUKOKUQNOD-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.95
Rot. Bonds4

About 3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine

3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 107888760) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine
PubChem CID107888760
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine
SMILESCCCC(C)N1CC(C)(C2CC2)NCc2ccccc21
InChIInChI=1S/C18H28N2/c1-4-7-14(2)20-13-18(3,16-10-11-16)19-12-15-8-5-6-9-17(15)20/h5-6,8-9,14,16,19H,4,7,10-13H2,1-3H3
InChIKeyDGVBKUKOKUQNOD-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-3-methyl-1-(2-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909104
3-ethyl-1-pentan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107888762
1-butan-2-yl-3-ethyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909667
1-pentan-2-yl-3-propyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107888758
1-cyclohexyl-3-cyclopropyl-3-methyl-4,5-dihydro-2H-1,4-benzodiazepine
CID 82923775
3-cyclopropyl-3-methyl-1-(2,2,2-trifluoroethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79908572
5-cyclopropyl-2-ethyl-5-methyl-1-(2-propylphenyl)piperazine
CID 64945723
5-cyclopropyl-5-methyl-1-pentan-2-yl-2-propan-2-ylpiperazine
CID 64932384
3,3-diethyl-1-(2-methylpropyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 79909672
3,3-diethyl-1-(4-methylpentyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 83148031
5-cyclopropyl-2-ethyl-5-methyl-1-(1-phenylethyl)piperazine
CID 64932001
3-ethyl-1-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79908305

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine (CID 107888760) is 3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine is CCCC(C)N1CC(C)(C2CC2)NCc2ccccc21.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is DGVBKUKOKUQNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-4-7-14(2)20-13-18(3,16-10-11-16)19-12-15-8-5-6-9-17(15)20/h5-6,8-9,14,16,19H,4,7,10-13H2,1-3H3.
What are the key properties of 3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine?
3-cyclopropyl-3-methyl-1-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 272.44 g/mol, XLogP of 3.95, 4 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-pentan-2-yl-4,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 107888760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).