4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile

C15H18N2O — CID 54885976

IUPAC4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile
SMILESCCC1CCCN1CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O/c1-2-14-4-3-9-17(14)11-15(18)13-7-5-12(10-16)6-8-13/h5-8,14H,2-4,9,11H2,1H3
InChIKeyHTCSTPFPIHWAMG-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.62
Rot. Bonds4

About 4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile

4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile (PubChem CID 54885976) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile
PubChem CID54885976
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile
SMILESCCC1CCCN1CC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O/c1-2-14-4-3-9-17(14)11-15(18)13-7-5-12(10-16)6-8-13/h5-8,14H,2-4,9,11H2,1H3
InChIKeyHTCSTPFPIHWAMG-UHFFFAOYSA-N
XLogP2.62
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethylazepan-1-yl)-1-phenylethanone
CID 104690677
2-(2-ethylazepan-1-yl)-1-(4-propylphenyl)ethanone
CID 104690736
1-(3-bromophenyl)-2-(2-ethylpyrrolidin-1-yl)ethanone
CID 54886122
4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile
CID 63622996
1-(3-chlorophenyl)-2-(2-ethylpyrrolidin-1-yl)ethanone
CID 54886120
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)ethanone
CID 62036905
4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile
CID 79507311
1-(4-bromophenyl)-4-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 54885784
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
CID 62889137
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile
CID 61445688
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 66260511

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile (CID 54885976) is 4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile is CCC1CCCN1CC(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile?
The InChIKey is HTCSTPFPIHWAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-2-14-4-3-9-17(14)11-15(18)13-7-5-12(10-16)6-8-13/h5-8,14H,2-4,9,11H2,1H3.
What are the key properties of 4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile?
4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile has a molecular weight of 242.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile is sourced from PubChem (CID 54885976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).