5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde

C18H25N3O3 — CID 89242111

IUPAC5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde
SMILESCC(C)Oc1ccccc1N1CCN(CC2CC(C=O)=NO2)CC1
InChIInChI=1S/C18H25N3O3/c1-14(2)23-18-6-4-3-5-17(18)21-9-7-20(8-10-21)12-16-11-15(13-22)19-24-16/h3-6,13-14,16H,7-12H2,1-2H3
InChIKeyIPMUYZXHEDIBMD-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.94
Rot. Bonds6

About 5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde

5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde (PubChem CID 89242111) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde.

Molecular Properties

Compound Name5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde
PubChem CID89242111
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde
SMILESCC(C)Oc1ccccc1N1CCN(CC2CC(C=O)=NO2)CC1
InChIInChI=1S/C18H25N3O3/c1-14(2)23-18-6-4-3-5-17(18)21-9-7-20(8-10-21)12-16-11-15(13-22)19-24-16/h3-6,13-14,16H,7-12H2,1-2H3
InChIKeyIPMUYZXHEDIBMD-UHFFFAOYSA-N
XLogP1.94
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;3-ethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole
CID 162229495
morpholin-4-yl-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanone
CID 24997581
1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one
CID 25001078
1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one;1-[[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one;1-[[(5R)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]piperidin-2-one
CID 158144954
(4-phenoxypiperidin-1-yl)-[(5R)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanone
CID 24998194
(4-phenoxypiperidin-1-yl)-[(5S)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanone
CID 24998195
3-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole;ethane
CID 143644733
5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophene-2-carbaldehyde
CID 102379277
(5-chloro-2,3-dihydro-1H-indol-3-yl)-[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanone
CID 69165508
1-[2-(4-bromophenyl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine
CID 10644841
1-[2-(1-methylpyrrol-2-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine
CID 10520288
1-(cyclopropylmethyl)-4-(2-methoxyphenyl)piperazine
CID 13035986

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde?
The IUPAC name of 5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde (CID 89242111) is 5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde.
What is the SMILES notation for 5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde?
The canonical SMILES for 5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde is CC(C)Oc1ccccc1N1CCN(CC2CC(C=O)=NO2)CC1.
What is the InChIKey of 5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde?
The InChIKey is IPMUYZXHEDIBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-14(2)23-18-6-4-3-5-17(18)21-9-7-20(8-10-21)12-16-11-15(13-22)19-24-16/h3-6,13-14,16H,7-12H2,1-2H3.
What are the key properties of 5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde?
5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde has a molecular weight of 331.42 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carbaldehyde is sourced from PubChem (CID 89242111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).