4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile

C19H23N3O4 — CID 18086925

IUPAC4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIInChI=1S/C19H23N3O4/c20-11-14-5-7-16(8-6-14)26-13-15(23)12-22-17(24)19(21-18(22)25)9-3-1-2-4-10-19/h5-8,15,23H,1-4,9-10,12-13H2,(H,21,25)
InChIKeyZTTNNBZVQVMNRZ-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.94
Rot. Bonds5

About 4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile

4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile (PubChem CID 18086925) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile
PubChem CID18086925
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIInChI=1S/C19H23N3O4/c20-11-14-5-7-16(8-6-14)26-13-15(23)12-22-17(24)19(21-18(22)25)9-3-1-2-4-10-19/h5-8,15,23H,1-4,9-10,12-13H2,(H,21,25)
InChIKeyZTTNNBZVQVMNRZ-UHFFFAOYSA-N
XLogP1.94
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 31569830
4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile
CID 31574507
3-[(2R)-2-hydroxy-3-phenoxypropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 92794477
3-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 18086921
4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 18086907
4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55410147
3-(3-bromo-2-hydroxypropyl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 112560051
(5R)-3-[(2R)-2-hydroxy-3-phenoxypropyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31574475
3'-[2-hydroxy-3-(4-phenylphenoxy)propyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 112796191
(5R,6S)-3-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51924278
3-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 769267
3-[(2R)-2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31572513

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile (CID 18086925) is 4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1.
What is the InChIKey of 4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is ZTTNNBZVQVMNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c20-11-14-5-7-16(8-6-14)26-13-15(23)12-22-17(24)19(21-18(22)25)9-3-1-2-4-10-19/h5-8,15,23H,1-4,9-10,12-13H2,(H,21,25).
What are the key properties of 4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile?
4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile has a molecular weight of 357.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 18086925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).