4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile

C21H21N3O4 — CID 644857

IUPAC4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile
SMILESCC1(C)NC(=O)N(CC(O)COc2ccc(-c3ccc(C#N)cc3)cc2)C1=O
InChIInChI=1S/C21H21N3O4/c1-21(2)19(26)24(20(27)23-21)12-17(25)13-28-18-9-7-16(8-10-18)15-5-3-14(11-22)4-6-15/h3-10,17,25H,12-13H2,1-2H3,(H,23,27)
InChIKeyWFQWWHMRNUXVGT-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.30
Rot. Bonds6

About 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile

4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile (PubChem CID 644857) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile
PubChem CID644857
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile
SMILESCC1(C)NC(=O)N(CC(O)COc2ccc(-c3ccc(C#N)cc3)cc2)C1=O
InChIInChI=1S/C21H21N3O4/c1-21(2)19(26)24(20(27)23-21)12-17(25)13-28-18-9-7-16(8-10-18)15-5-3-14(11-22)4-6-15/h3-10,17,25H,12-13H2,1-2H3,(H,23,27)
InChIKeyWFQWWHMRNUXVGT-UHFFFAOYSA-N
XLogP2.30
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile (CID 644857) is 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile is CC1(C)NC(=O)N(CC(O)COc2ccc(-c3ccc(C#N)cc3)cc2)C1=O.
What is the InChIKey of 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile?
The InChIKey is WFQWWHMRNUXVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-21(2)19(26)24(20(27)23-21)12-17(25)13-28-18-9-7-16(8-10-18)15-5-3-14(11-22)4-6-15/h3-10,17,25H,12-13H2,1-2H3,(H,23,27).
What are the key properties of 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile?
4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile has a molecular weight of 379.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]benzonitrile is sourced from PubChem (CID 644857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).