4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile

C22H25N3O2 — CID 119108851

IUPAC4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNCc2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C22H25N3O2/c23-12-1-2-14-27-21-6-3-5-19(15-21)17-24-16-18-8-10-20(11-9-18)25-13-4-7-22(25)26/h3,5-6,8-11,15,24H,1-2,4,7,13-14,16-17H2
InChIKeyILYNQNNVIZXHFX-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.79
Rot. Bonds9

About 4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile

4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile (PubChem CID 119108851) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile
PubChem CID119108851
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(CNCc2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C22H25N3O2/c23-12-1-2-14-27-21-6-3-5-19(15-21)17-24-16-18-8-10-20(11-9-18)25-13-4-7-22(25)26/h3,5-6,8-11,15,24H,1-2,4,7,13-14,16-17H2
InChIKeyILYNQNNVIZXHFX-UHFFFAOYSA-N
XLogP3.79
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile with MolForge

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Related Compounds

4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 94619029
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-propoxybenzamide
CID 46490538
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412906
4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid
CID 122030295
4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108900
2-[3-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111769150
(Z)-3-amino-2-hydrazinyl-3-[3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 170148018
4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile
CID 119108890
4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile
CID 119108974
1-[4-[(prop-2-ynylamino)methyl]phenyl]pyrrolidin-2-one
CID 60697157

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile (CID 119108851) is 4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile is N#CCCCOc1cccc(CNCc2ccc(N3CCCC3=O)cc2)c1.
What is the InChIKey of 4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile?
The InChIKey is ILYNQNNVIZXHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c23-12-1-2-14-27-21-6-3-5-19(15-21)17-24-16-18-8-10-20(11-9-18)25-13-4-7-22(25)26/h3,5-6,8-11,15,24H,1-2,4,7,13-14,16-17H2.
What are the key properties of 4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile?
4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile has a molecular weight of 363.46 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119108851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).