1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C18H28N2 — CID 63552975

IUPAC1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CCC(N2CCNCc3ccccc32)CC1
InChIInChI=1S/C18H28N2/c1-2-5-15-8-10-17(11-9-15)20-13-12-19-14-16-6-3-4-7-18(16)20/h3-4,6-7,15,17,19H,2,5,8-14H2,1H3
InChIKeyBCIDNSMWBAAVKE-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.96
Rot. Bonds3

About 1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 63552975) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID63552975
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCC1CCC(N2CCNCc3ccccc32)CC1
InChIInChI=1S/C18H28N2/c1-2-5-15-8-10-17(11-9-15)20-13-12-19-14-16-6-3-4-7-18(16)20/h3-4,6-7,15,17,19H,2,5,8-14H2,1H3
InChIKeyBCIDNSMWBAAVKE-UHFFFAOYSA-N
XLogP3.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 63552975) is 1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCC1CCC(N2CCNCc3ccccc32)CC1.
What is the InChIKey of 1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is BCIDNSMWBAAVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-2-5-15-8-10-17(11-9-15)20-13-12-19-14-16-6-3-4-7-18(16)20/h3-4,6-7,15,17,19H,2,5,8-14H2,1H3.
What are the key properties of 1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 272.44 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propylcyclohexyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 63552975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).