4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole

C19H28N2O2 — CID 11951970

IUPAC4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole
SMILESCC1CCCN1CCCOc1cccc(C2=NC(C)(C)CO2)c1
InChIInChI=1S/C19H28N2O2/c1-15-7-5-10-21(15)11-6-12-22-17-9-4-8-16(13-17)18-20-19(2,3)14-23-18/h4,8-9,13,15H,5-7,10-12,14H2,1-3H3
InChIKeyGSIMTKCWAPPTAI-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.50
Rot. Bonds6

About 4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole

4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole (PubChem CID 11951970) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole
PubChem CID11951970
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole
SMILESCC1CCCN1CCCOc1cccc(C2=NC(C)(C)CO2)c1
InChIInChI=1S/C19H28N2O2/c1-15-7-5-10-21(15)11-6-12-22-17-9-4-8-16(13-17)18-20-19(2,3)14-23-18/h4,8-9,13,15H,5-7,10-12,14H2,1-3H3
InChIKeyGSIMTKCWAPPTAI-UHFFFAOYSA-N
XLogP3.50
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole (CID 11951970) is 4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole is CC1CCCN1CCCOc1cccc(C2=NC(C)(C)CO2)c1.
What is the InChIKey of 4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole?
The InChIKey is GSIMTKCWAPPTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15-7-5-10-21(15)11-6-12-22-17-9-4-8-16(13-17)18-20-19(2,3)14-23-18/h4,8-9,13,15H,5-7,10-12,14H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole?
4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole has a molecular weight of 316.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5H-1,3-oxazole is sourced from PubChem (CID 11951970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).