2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole

C21H30N2O2 — CID 58951495

IUPAC2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole
SMILESCCCCOc1ccc(-c2nc(CCN3CCCC3C)c(C)o2)cc1
InChIInChI=1S/C21H30N2O2/c1-4-5-15-24-19-10-8-18(9-11-19)21-22-20(17(3)25-21)12-14-23-13-6-7-16(23)2/h8-11,16H,4-7,12-15H2,1-3H3
InChIKeyJFFRMXVSZNDWHV-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.86
Rot. Bonds8

About 2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole

2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole (PubChem CID 58951495) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole
PubChem CID58951495
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole
SMILESCCCCOc1ccc(-c2nc(CCN3CCCC3C)c(C)o2)cc1
InChIInChI=1S/C21H30N2O2/c1-4-5-15-24-19-10-8-18(9-11-19)21-22-20(17(3)25-21)12-14-23-13-6-7-16(23)2/h8-11,16H,4-7,12-15H2,1-3H3
InChIKeyJFFRMXVSZNDWHV-UHFFFAOYSA-N
XLogP4.86
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.86
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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Related Compounds

5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-(4-pyridin-4-ylphenyl)-1,3-oxazole
CID 58951438
[4-[4-[5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazol-2-yl]phenyl]phenyl] carbamate
CID 68868786
5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-(4-pyrimidin-5-ylphenyl)-1,3-oxazole
CID 58951472
[4-[4-[5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazol-2-yl]phenyl]phenyl]methanol
CID 58951382
2-[4-(6-methoxy-3-pyridinyl)phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole
CID 91188409
5-methyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propyl]-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole
CID 143186014
5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 68700806
2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride
CID 68703401
5-methyl-4-[3-(2-methylpyrrolidin-1-yl)propyl]-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole;hydrochloride
CID 68701715
5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-[4-(6-methylsulfonylpyridazin-3-yl)phenyl]-1,3-oxazole
CID 58951384
[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazol-5-yl]-morpholin-4-ylmethanone
CID 11858136
2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole?
The IUPAC name of 2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole (CID 58951495) is 2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole?
The canonical SMILES for 2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole is CCCCOc1ccc(-c2nc(CCN3CCCC3C)c(C)o2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole?
The InChIKey is JFFRMXVSZNDWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-4-5-15-24-19-10-8-18(9-11-19)21-22-20(17(3)25-21)12-14-23-13-6-7-16(23)2/h8-11,16H,4-7,12-15H2,1-3H3.
What are the key properties of 2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole?
2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole has a molecular weight of 342.48 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-methyl-4-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-oxazole is sourced from PubChem (CID 58951495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).