ethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine

C23H45N — CID 158337584

IUPACethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine
SMILESCC.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)CN(C(C)C)C1
InChIInChI=1S/C21H39N.C2H6/c1-13(2)18-11-22(17(9)10)12-19(14(3)4)21(16(7)8)20(18)15(5)6;1-2/h13-17H,11-12H2,1-10H3;1-2H3
InChIKeyGQTRDYOUVQWMSL-UHFFFAOYSA-N
MW335.62 g/mol
LogP6.95
Rot. Bonds5

About ethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine

ethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine (PubChem CID 158337584) has the molecular formula C23H45N and a molecular weight of 335.62 g/mol. Its IUPAC name is ethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine.

Molecular Properties

Compound Nameethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine
PubChem CID158337584
Molecular FormulaC23H45N
Molecular Weight335.62 g/mol
Exact Mass335.36
IUPAC Nameethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine
SMILESCC.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)CN(C(C)C)C1
InChIInChI=1S/C21H39N.C2H6/c1-13(2)18-11-22(17(9)10)12-19(14(3)4)21(16(7)8)20(18)15(5)6;1-2/h13-17H,11-12H2,1-10H3;1-2H3
InChIKeyGQTRDYOUVQWMSL-UHFFFAOYSA-N
XLogP6.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.62
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine
CID 167638012
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ethane;1,2,3,4-tetra(propan-2-yl)cyclohexa-1,3-diene
CID 167536251
5-ethyl-1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine
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ethane;4-ethyl-1-methyl-3,8-di(propan-2-yl)-8-azaspiro[4.5]dec-3-ene
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1-tert-butyl-4-propan-2-ylpiperazine-2,6-dione
CID 59551071
[2,5-di(propan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]phosphane
CID 170019446
ethane;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 177140338
3,5-di(propan-2-yl)-4,6-dihydrothieno[3,4-c]pyrrole
CID 176640371
CID 100954217
CID 100954217

Frequently Asked Questions

What is the IUPAC name of ethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine?
The IUPAC name of ethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine (CID 158337584) is ethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine.
What is the SMILES notation for ethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine?
The canonical SMILES for ethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine is CC.CC(C)C1=C(C(C)C)C(C(C)C)=C(C(C)C)CN(C(C)C)C1.
What is the InChIKey of ethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine?
The InChIKey is GQTRDYOUVQWMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N.C2H6/c1-13(2)18-11-22(17(9)10)12-19(14(3)4)21(16(7)8)20(18)15(5)6;1-2/h13-17H,11-12H2,1-10H3;1-2H3.
What are the key properties of ethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine?
ethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine has a molecular weight of 335.62 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine is sourced from PubChem (CID 158337584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).