4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile

C17H19N3O4 — CID 18086907

IUPAC4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESCC1(C2CC2)NC(=O)N(CC(O)COc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C17H19N3O4/c1-17(12-4-5-12)15(22)20(16(23)19-17)9-13(21)10-24-14-6-2-11(8-18)3-7-14/h2-3,6-7,12-13,21H,4-5,9-10H2,1H3,(H,19,23)
InChIKeyDDTIWGYNTGLZBC-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.02
Rot. Bonds6

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

4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile (PubChem CID 18086907) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile
PubChem CID18086907
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESCC1(C2CC2)NC(=O)N(CC(O)COc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C17H19N3O4/c1-17(12-4-5-12)15(22)20(16(23)19-17)9-13(21)10-24-14-6-2-11(8-18)3-7-14/h2-3,6-7,12-13,21H,4-5,9-10H2,1H3,(H,19,23)
InChIKeyDDTIWGYNTGLZBC-UHFFFAOYSA-N
XLogP1.02
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.02
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-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile (CID 18086907) is 4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile is CC1(C2CC2)NC(=O)N(CC(O)COc2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is DDTIWGYNTGLZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-17(12-4-5-12)15(22)20(16(23)19-17)9-13(21)10-24-14-6-2-11(8-18)3-7-14/h2-3,6-7,12-13,21H,4-5,9-10H2,1H3,(H,19,23).
What are the key properties of 4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile?
4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile has a molecular weight of 329.36 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 18086907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).