3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole

C22H29ClN2O2 — CID 166876507

IUPAC3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole
SMILESCCC(CC1CCCN1)OCc1c(-c2c(C)cccc2Cl)noc1C1CC1
InChIInChI=1S/C22H29ClN2O2/c1-3-17(12-16-7-5-11-24-16)26-13-18-21(25-27-22(18)15-9-10-15)20-14(2)6-4-8-19(20)23/h4,6,8,15-17,24H,3,5,7,9-13H2,1-2H3
InChIKeyHYBDTHMJWGAAAE-UHFFFAOYSA-N
MW388.94 g/mol
LogP5.62
Rot. Bonds8

About 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole

3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole (PubChem CID 166876507) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole
PubChem CID166876507
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole
SMILESCCC(CC1CCCN1)OCc1c(-c2c(C)cccc2Cl)noc1C1CC1
InChIInChI=1S/C22H29ClN2O2/c1-3-17(12-16-7-5-11-24-16)26-13-18-21(25-27-22(18)15-9-10-15)20-14(2)6-4-8-19(20)23/h4,6,8,15-17,24H,3,5,7,9-13H2,1-2H3
InChIKeyHYBDTHMJWGAAAE-UHFFFAOYSA-N
XLogP5.62
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.94
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[(2R,4S)-2-methylpiperidin-4-yl]oxymethyl]-1,2-oxazole;hydrochloride
CID 164566788
4-[4-[4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]benzoic acid
CID 157417870
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(2-ethyl-4-methylcyclopentyl)oxymethyl]-1,2-oxazole
CID 142338433
2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid
CID 134215033
1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]propan-2-ol
CID 155401373
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088
(1R,5S)-3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-pyridin-2-ylbicyclo[3.2.1]octan-8-ol
CID 121425248
5-[5-[3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylic acid
CID 166876532
4-[[(1S,4S,5S)-2-azabicyclo[2.2.2]octan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 153380475
4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole;hydroiodide
CID 134285103
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[4-(4-propan-2-ylphenyl)cyclohexyl]oxymethyl]-1,2-oxazole
CID 118240912
5-cyclopropyl-4-[(2,5-dichlorophenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 152548386

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole?
The IUPAC name of 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole (CID 166876507) is 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole.
What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole?
The canonical SMILES for 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole is CCC(CC1CCCN1)OCc1c(-c2c(C)cccc2Cl)noc1C1CC1.
What is the InChIKey of 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole?
The InChIKey is HYBDTHMJWGAAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c1-3-17(12-16-7-5-11-24-16)26-13-18-21(25-27-22(18)15-9-10-15)20-14(2)6-4-8-19(20)23/h4,6,8,15-17,24H,3,5,7,9-13H2,1-2H3.
What are the key properties of 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole?
3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole has a molecular weight of 388.94 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylphenyl)-5-cyclopropyl-4-(1-pyrrolidin-2-ylbutan-2-yloxymethyl)-1,2-oxazole is sourced from PubChem (CID 166876507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).