4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile

C20H20N2O2 — CID 86957431

IUPAC4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
SMILESCC1CCN(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)C1
InChIInChI=1S/C20H20N2O2/c1-15-9-10-22(13-15)20(23)18-4-2-3-17(11-18)14-24-19-7-5-16(12-21)6-8-19/h2-8,11,15H,9-10,13-14H2,1H3
InChIKeyHMVXZAPGYDJFNC-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.62
Rot. Bonds4

About 4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile

4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile (PubChem CID 86957431) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
PubChem CID86957431
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
SMILESCC1CCN(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)C1
InChIInChI=1S/C20H20N2O2/c1-15-9-10-22(13-15)20(23)18-4-2-3-17(11-18)14-24-19-7-5-16(12-21)6-8-19/h2-8,11,15H,9-10,13-14H2,1H3
InChIKeyHMVXZAPGYDJFNC-UHFFFAOYSA-N
XLogP3.62
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 111425141
[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 8815161
4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium
CID 159145288
(3-aminopyrrolidin-1-yl)-[3-[(3-methylphenyl)methoxy]phenyl]methanone
CID 146081197
3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile
CID 141280516
[3-[(3-chlorophenyl)methoxy]phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635191
(3R)-N-[2-(4-cyanophenoxy)ethyl]-3-methylpyrrolidine-1-carboxamide
CID 97023654
[3-[(3-chlorophenyl)methoxy]phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576539
4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 91205779
4-[(3S)-3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidine-1-carbonyl]benzonitrile
CID 92900885
3-(4-methylpiperidine-1-carbonyl)-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 3916378
4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
CID 40646550

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile?
The IUPAC name of 4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile (CID 86957431) is 4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile?
The canonical SMILES for 4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile is CC1CCN(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)C1.
What is the InChIKey of 4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile?
The InChIKey is HMVXZAPGYDJFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-15-9-10-22(13-15)20(23)18-4-2-3-17(11-18)14-24-19-7-5-16(12-21)6-8-19/h2-8,11,15H,9-10,13-14H2,1H3.
What are the key properties of 4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile?
4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile has a molecular weight of 320.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile is sourced from PubChem (CID 86957431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).