ethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane

C26H39N3O2 — CID 153386478

IUPACethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane
SMILESCC.CCC1CCC(C)N1CC(=O)c1cc(C)n(-c2ccc(C#N)cc2)c1C.COC
InChIInChI=1S/C22H27N3O.C2H6O.C2H6/c1-5-19-9-6-15(2)24(19)14-22(26)21-12-16(3)25(17(21)4)20-10-7-18(13-23)8-11-20;1-3-2;1-2/h7-8,10-12,15,19H,5-6,9,14H2,1-4H3;1-2H3;1-2H3
InChIKeyRJSYPPSNRBGOHO-UHFFFAOYSA-N
MW425.62 g/mol
LogP5.70
Rot. Bonds5

About ethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane

ethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane (PubChem CID 153386478) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is ethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane.

Molecular Properties

Compound Nameethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane
PubChem CID153386478
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Nameethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane
SMILESCC.CCC1CCC(C)N1CC(=O)c1cc(C)n(-c2ccc(C#N)cc2)c1C.COC
InChIInChI=1S/C22H27N3O.C2H6O.C2H6/c1-5-19-9-6-15(2)24(19)14-22(26)21-12-16(3)25(17(21)4)20-10-7-18(13-23)8-11-20;1-3-2;1-2/h7-8,10-12,15,19H,5-6,9,14H2,1-4H3;1-2H3;1-2H3
InChIKeyRJSYPPSNRBGOHO-UHFFFAOYSA-N
XLogP5.70
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane?
The IUPAC name of ethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane (CID 153386478) is ethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane.
What is the SMILES notation for ethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane?
The canonical SMILES for ethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane is CC.CCC1CCC(C)N1CC(=O)c1cc(C)n(-c2ccc(C#N)cc2)c1C.COC.
What is the InChIKey of ethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane?
The InChIKey is RJSYPPSNRBGOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.C2H6O.C2H6/c1-5-19-9-6-15(2)24(19)14-22(26)21-12-16(3)25(17(21)4)20-10-7-18(13-23)8-11-20;1-3-2;1-2/h7-8,10-12,15,19H,5-6,9,14H2,1-4H3;1-2H3;1-2H3.
What are the key properties of ethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane?
ethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane has a molecular weight of 425.62 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile;methoxymethane is sourced from PubChem (CID 153386478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).