4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile

C25H30N4O — CID 56509638

IUPAC4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCN(Cc1ccccc1)CC1CCN(C2CCN(c3ccc(C#N)cc3)C2=O)CC1
InChIInChI=1S/C25H30N4O/c1-27(18-21-5-3-2-4-6-21)19-22-11-14-28(15-12-22)24-13-16-29(25(24)30)23-9-7-20(17-26)8-10-23/h2-10,22,24H,11-16,18-19H2,1H3
InChIKeyBEQXYOOVKBVNKA-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.51
Rot. Bonds6

About 4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile

4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 56509638) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID56509638
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCN(Cc1ccccc1)CC1CCN(C2CCN(c3ccc(C#N)cc3)C2=O)CC1
InChIInChI=1S/C25H30N4O/c1-27(18-21-5-3-2-4-6-21)19-22-11-14-28(15-12-22)24-13-16-29(25(24)30)23-9-7-20(17-26)8-10-23/h2-10,22,24H,11-16,18-19H2,1H3
InChIKeyBEQXYOOVKBVNKA-UHFFFAOYSA-N
XLogP3.51
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile
CID 94870898
4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 132971362
4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile
CID 35870212
4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95313414
4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 86914943
(3S)-1-phenyl-3-piperazin-1-ylpyrrolidin-2-one;dihydrochloride
CID 67060834
3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
CID 47053990
(2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 119947007
4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 129400968
4-[(1S)-1-hydroxy-2-[methyl-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]benzonitrile
CID 124725716
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053
2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 19697197

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile (CID 56509638) is 4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile is CN(Cc1ccccc1)CC1CCN(C2CCN(c3ccc(C#N)cc3)C2=O)CC1.
What is the InChIKey of 4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is BEQXYOOVKBVNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-27(18-21-5-3-2-4-6-21)19-22-11-14-28(15-12-22)24-13-16-29(25(24)30)23-9-7-20(17-26)8-10-23/h2-10,22,24H,11-16,18-19H2,1H3.
What are the key properties of 4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile?
4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 402.54 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 56509638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).