4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile

C17H22N2O2 — CID 82136788

IUPAC4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile
SMILESCCc1cccc(OCCC(C#N)C(=O)N2CCCC2)c1
InChIInChI=1S/C17H22N2O2/c1-2-14-6-5-7-16(12-14)21-11-8-15(13-18)17(20)19-9-3-4-10-19/h5-7,12,15H,2-4,8-11H2,1H3
InChIKeyIHJWCOOFVVXJII-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.78
Rot. Bonds6

About 4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile

4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile (PubChem CID 82136788) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile.

Molecular Properties

Compound Name4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile
PubChem CID82136788
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile
SMILESCCc1cccc(OCCC(C#N)C(=O)N2CCCC2)c1
InChIInChI=1S/C17H22N2O2/c1-2-14-6-5-7-16(12-14)21-11-8-15(13-18)17(20)19-9-3-4-10-19/h5-7,12,15H,2-4,8-11H2,1H3
InChIKeyIHJWCOOFVVXJII-UHFFFAOYSA-N
XLogP2.78
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile
CID 82136808
4-(3-fluorophenoxy)-2-(4-methylpiperidine-1-carbonyl)butanenitrile
CID 82136752
2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile
CID 82136819
N-[2-(3-ethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112971818
2-[3-[[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]methyl]phenoxy]acetonitrile
CID 115625474
2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 82120552
1-[4-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693
1-ethyl-3-(3-methylbutoxy)benzene
CID 64763822
4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile
CID 82137019
4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137556
3-(3-ethylphenoxy)-N-methylpropanamide
CID 64763281
4-(3-ethylphenoxy)butanamide
CID 82040637

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile?
The IUPAC name of 4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile (CID 82136788) is 4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile.
What is the SMILES notation for 4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile?
The canonical SMILES for 4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile is CCc1cccc(OCCC(C#N)C(=O)N2CCCC2)c1.
What is the InChIKey of 4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile?
The InChIKey is IHJWCOOFVVXJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-14-6-5-7-16(12-14)21-11-8-15(13-18)17(20)19-9-3-4-10-19/h5-7,12,15H,2-4,8-11H2,1H3.
What are the key properties of 4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile?
4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile has a molecular weight of 286.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile is sourced from PubChem (CID 82136788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).