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

C17H26N2 — CID 64852194

IUPAC5-(2-ethylcyclohexyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCCC1CCCCC1N1CCCNc2ccccc21
InChIInChI=1S/C17H26N2/c1-2-14-8-3-5-10-16(14)19-13-7-12-18-15-9-4-6-11-17(15)19/h4,6,9,11,14,16,18H,2-3,5,7-8,10,12-13H2,1H3
InChIKeyHLNAUTWKDRCYHE-UHFFFAOYSA-N
MW258.41 g/mol
LogP4.28
Rot. Bonds2

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

5-(2-ethylcyclohexyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 64852194) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 5-(2-ethylcyclohexyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-(2-ethylcyclohexyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID64852194
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name5-(2-ethylcyclohexyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCCC1CCCCC1N1CCCNc2ccccc21
InChIInChI=1S/C17H26N2/c1-2-14-8-3-5-10-16(14)19-13-7-12-18-15-9-4-6-11-17(15)19/h4,6,9,11,14,16,18H,2-3,5,7-8,10,12-13H2,1H3
InChIKeyHLNAUTWKDRCYHE-UHFFFAOYSA-N
XLogP4.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylcyclohexyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-(2-ethylcyclohexyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 64852194) is 5-(2-ethylcyclohexyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-(2-ethylcyclohexyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-(2-ethylcyclohexyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine is CCC1CCCCC1N1CCCNc2ccccc21.
What is the InChIKey of 5-(2-ethylcyclohexyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is HLNAUTWKDRCYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-2-14-8-3-5-10-16(14)19-13-7-12-18-15-9-4-6-11-17(15)19/h4,6,9,11,14,16,18H,2-3,5,7-8,10,12-13H2,1H3.
What are the key properties of 5-(2-ethylcyclohexyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-(2-ethylcyclohexyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 258.41 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylcyclohexyl)-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 64852194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).