5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine

C18H22N2 — CID 117015537

IUPAC5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine
SMILESCCc1ccc(N2CCNCc3ccccc3C2)cc1
InChIInChI=1S/C18H22N2/c1-2-15-7-9-18(10-8-15)20-12-11-19-13-16-5-3-4-6-17(16)14-20/h3-10,19H,2,11-14H2,1H3
InChIKeyVMKMMHAZJDZLEV-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.36
Rot. Bonds2

About 5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine

5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine (PubChem CID 117015537) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine.

Molecular Properties

Compound Name5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine
PubChem CID117015537
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine
SMILESCCc1ccc(N2CCNCc3ccccc3C2)cc1
InChIInChI=1S/C18H22N2/c1-2-15-7-9-18(10-8-15)20-12-11-19-13-16-5-3-4-6-17(16)14-20/h3-10,19H,2,11-14H2,1H3
InChIKeyVMKMMHAZJDZLEV-UHFFFAOYSA-N
XLogP3.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylphenyl)-1,3-dihydroisoindole
CID 3383161
1-[4-(4-ethylphenyl)phenyl]piperazine
CID 82092038
4-(4-ethylphenyl)piperazin-2-one
CID 117005105
5-(2-methylpropyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine
CID 117015505
1-(4-benzylphenyl)piperazine
CID 4738749
7-ethyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 168897972
[4-(1,3-dihydroisoindol-2-yl)phenyl]methanol
CID 62206101
1-(4-ethylphenyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371881
N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine
CID 43280829
2,3-dihydro-1H-isoindole;propane
CID 143664117
1-[4-(1,3-dihydroisoindol-2-yl)phenyl]butan-2-amine
CID 63795022
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-N'-(4-ethylphenyl)oxamide
CID 16891766

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine?
The IUPAC name of 5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine (CID 117015537) is 5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine.
What is the SMILES notation for 5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine?
The canonical SMILES for 5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine is CCc1ccc(N2CCNCc3ccccc3C2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine?
The InChIKey is VMKMMHAZJDZLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2/c1-2-15-7-9-18(10-8-15)20-12-11-19-13-16-5-3-4-6-17(16)14-20/h3-10,19H,2,11-14H2,1H3.
What are the key properties of 5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine?
5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine has a molecular weight of 266.39 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-2,3,4,6-tetrahydro-1H-2,5-benzodiazocine is sourced from PubChem (CID 117015537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).