3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile

C18H22N4O2 — CID 97090059

IUPAC3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCN1C(=O)N[C@](C)([C@H]2CCCN(Cc3cccc(C#N)c3)C2)C1=O
InChIInChI=1S/C18H22N4O2/c1-18(16(23)21(2)17(24)20-18)15-7-4-8-22(12-15)11-14-6-3-5-13(9-14)10-19/h3,5-6,9,15H,4,7-8,11-12H2,1-2H3,(H,20,24)/t15-,18+/m0/s1
InChIKeyBTKTVSSNEURAAN-MAUKXSAKSA-N
MW326.40 g/mol
LogP1.71
Rot. Bonds3

About 3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile

3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 97090059) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID97090059
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCN1C(=O)N[C@](C)([C@H]2CCCN(Cc3cccc(C#N)c3)C2)C1=O
InChIInChI=1S/C18H22N4O2/c1-18(16(23)21(2)17(24)20-18)15-7-4-8-22(12-15)11-14-6-3-5-13(9-14)10-19/h3,5-6,9,15H,4,7-8,11-12H2,1-2H3,(H,20,24)/t15-,18+/m0/s1
InChIKeyBTKTVSSNEURAAN-MAUKXSAKSA-N
XLogP1.71
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3,5-dimethyl-5-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]imidazolidine-2,4-dione
CID 96513816
3-[[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7618742
(5S)-5-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl]-3,5-dimethylimidazolidine-2,4-dione
CID 97090048
(5R)-3,5-dimethyl-5-[(3S)-1-[2-(4-methylphenoxy)ethyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 97070496
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[(4,4-dicyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
CID 60619510
5-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl]-3,5-dimethylimidazolidine-2,4-dione
CID 71927210
3-[[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 95110858
3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
CID 114236948
3-[[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926601
3-[[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methyl]benzonitrile
CID 99926603

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile (CID 97090059) is 3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile is CN1C(=O)N[C@](C)([C@H]2CCCN(Cc3cccc(C#N)c3)C2)C1=O.
What is the InChIKey of 3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is BTKTVSSNEURAAN-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-18(16(23)21(2)17(24)20-18)15-7-4-8-22(12-15)11-14-6-3-5-13(9-14)10-19/h3,5-6,9,15H,4,7-8,11-12H2,1-2H3,(H,20,24)/t15-,18+/m0/s1.
What are the key properties of 3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile?
3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 326.40 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[(4R)-1,4-dimethyl-2,5-dioxoimidazolidin-4-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 97090059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).