4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile

C25H30N4O2 — CID 153386811

IUPAC4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile
SMILESCCC1CCC(C)N1CC(=O)c1cc(COCCC#N)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C25H30N4O2/c1-4-21-9-6-18(2)28(21)16-25(30)24-14-23(17-31-13-5-12-26)29(19(24)3)22-10-7-20(15-27)8-11-22/h7-8,10-11,14,18,21H,4-6,9,13,16-17H2,1-3H3
InChIKeyUYDYSGDZIKRJJH-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.53
Rot. Bonds9

About 4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile

4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile (PubChem CID 153386811) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile
PubChem CID153386811
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile
SMILESCCC1CCC(C)N1CC(=O)c1cc(COCCC#N)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C25H30N4O2/c1-4-21-9-6-18(2)28(21)16-25(30)24-14-23(17-31-13-5-12-26)29(19(24)3)22-10-7-20(15-27)8-11-22/h7-8,10-11,14,18,21H,4-6,9,13,16-17H2,1-3H3
InChIKeyUYDYSGDZIKRJJH-UHFFFAOYSA-N
XLogP4.53
TPSA82.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile (CID 153386811) is 4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile is CCC1CCC(C)N1CC(=O)c1cc(COCCC#N)n(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile?
The InChIKey is UYDYSGDZIKRJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-4-21-9-6-18(2)28(21)16-25(30)24-14-23(17-31-13-5-12-26)29(19(24)3)22-10-7-20(15-27)8-11-22/h7-8,10-11,14,18,21H,4-6,9,13,16-17H2,1-3H3.
What are the key properties of 4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile?
4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile has a molecular weight of 418.54 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-cyanoethoxymethyl)-3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).