ethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one

C19H40N2O — CID 142875633

IUPACethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one
SMILESCC.CC.CC.CCN1C(=O)NC2CCC3CCCCC3C21
InChIInChI=1S/C13H22N2O.3C2H6/c1-2-15-12-10-6-4-3-5-9(10)7-8-11(12)14-13(15)16;3*1-2/h9-12H,2-8H2,1H3,(H,14,16);3*1-2H3
InChIKeyAACZGLJGIVDEHS-UHFFFAOYSA-N
MW312.54 g/mol
LogP5.45
Rot. Bonds1

About ethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one

ethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one (PubChem CID 142875633) has the molecular formula C19H40N2O and a molecular weight of 312.54 g/mol. Its IUPAC name is ethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one.

Molecular Properties

Compound Nameethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one
PubChem CID142875633
Molecular FormulaC19H40N2O
Molecular Weight312.54 g/mol
Exact Mass312.31
IUPAC Nameethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one
SMILESCC.CC.CC.CCN1C(=O)NC2CCC3CCCCC3C21
InChIInChI=1S/C13H22N2O.3C2H6/c1-2-15-12-10-6-4-3-5-9(10)7-8-11(12)14-13(15)16;3*1-2/h9-12H,2-8H2,1H3,(H,14,16);3*1-2H3
InChIKeyAACZGLJGIVDEHS-UHFFFAOYSA-N
XLogP5.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one?
The IUPAC name of ethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one (CID 142875633) is ethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one.
What is the SMILES notation for ethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one?
The canonical SMILES for ethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one is CC.CC.CC.CCN1C(=O)NC2CCC3CCCCC3C21.
What is the InChIKey of ethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one?
The InChIKey is AACZGLJGIVDEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O.3C2H6/c1-2-15-12-10-6-4-3-5-9(10)7-8-11(12)14-13(15)16;3*1-2/h9-12H,2-8H2,1H3,(H,14,16);3*1-2H3.
What are the key properties of ethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one?
ethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one has a molecular weight of 312.54 g/mol, XLogP of 5.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3a,4,5,5a,6,7,8,9,9a,9b-decahydro-3H-benzo[e]benzimidazol-2-one is sourced from PubChem (CID 142875633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).