[4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone

C30H39N5O3 — CID 46051481

IUPAC[4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
SMILESCCc1ccccc1N1CCN(C(=O)c2coc(CN3CCN(CC(O)Cc4ccccc4)CC3)n2)CC1
InChIInChI=1S/C30H39N5O3/c1-2-25-10-6-7-11-28(25)34-16-18-35(19-17-34)30(37)27-23-38-29(31-27)22-33-14-12-32(13-15-33)21-26(36)20-24-8-4-3-5-9-24/h3-11,23,26,36H,2,12-22H2,1H3
InChIKeyVBUJVWRPKMPLHE-UHFFFAOYSA-N
MW517.67 g/mol
LogP2.92
Rot. Bonds9

About [4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone

[4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone (PubChem CID 46051481) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is [4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
PubChem CID46051481
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name[4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
SMILESCCc1ccccc1N1CCN(C(=O)c2coc(CN3CCN(CC(O)Cc4ccccc4)CC3)n2)CC1
InChIInChI=1S/C30H39N5O3/c1-2-25-10-6-7-11-28(25)34-16-18-35(19-17-34)30(37)27-23-38-29(31-27)22-33-14-12-32(13-15-33)21-26(36)20-24-8-4-3-5-9-24/h3-11,23,26,36H,2,12-22H2,1H3
InChIKeyVBUJVWRPKMPLHE-UHFFFAOYSA-N
XLogP2.92
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-[(2S)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 92986721
[2-[[4-[(2R)-2-hydroxyhexyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92986674
(4-benzylpiperazin-1-yl)-[2-[[4-[(2S)-2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 92986576
2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-N-(2-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42855841
N,N-diethyl-1-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 42856016
[2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
CID 46055800
[4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 92986701
[2-[[4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42855959
(4-benzylpiperazin-1-yl)-[2-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856327
[2-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46051863
(4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856321
(4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42855971

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone (CID 46051481) is [4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone is CCc1ccccc1N1CCN(C(=O)c2coc(CN3CCN(CC(O)Cc4ccccc4)CC3)n2)CC1.
What is the InChIKey of [4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is VBUJVWRPKMPLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-2-25-10-6-7-11-28(25)34-16-18-35(19-17-34)30(37)27-23-38-29(31-27)22-33-14-12-32(13-15-33)21-26(36)20-24-8-4-3-5-9-24/h3-11,23,26,36H,2,12-22H2,1H3.
What are the key properties of [4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
[4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 517.67 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 46051481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).