1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol

C22H34N4O3 — CID 72891002

IUPAC1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol
SMILESCCN1CCN(CC(O)COc2cccc(CN(C)Cc3cc(C)on3)c2)CC1
InChIInChI=1S/C22H34N4O3/c1-4-25-8-10-26(11-9-25)16-21(27)17-28-22-7-5-6-19(13-22)14-24(3)15-20-12-18(2)29-23-20/h5-7,12-13,21,27H,4,8-11,14-17H2,1-3H3
InChIKeyPCDIMEVBWDJHEG-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.99
Rot. Bonds10

About 1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol

1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol (PubChem CID 72891002) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol
PubChem CID72891002
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol
SMILESCCN1CCN(CC(O)COc2cccc(CN(C)Cc3cc(C)on3)c2)CC1
InChIInChI=1S/C22H34N4O3/c1-4-25-8-10-26(11-9-25)16-21(27)17-28-22-7-5-6-19(13-22)14-24(3)15-20-12-18(2)29-23-20/h5-7,12-13,21,27H,4,8-11,14-17H2,1-3H3
InChIKeyPCDIMEVBWDJHEG-UHFFFAOYSA-N
XLogP1.99
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-{3-[(3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-isoxazolyl)methoxy]phenyl}ethanone
CID 24793055
3-(1-methylpiperidin-4-yl)oxy-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]benzamide
CID 134154850
2-[1-(2-Ethoxybenzyl)-4-(isoxazol-3-ylmethyl)piperazin-2-yl]ethanol
CID 16190636
Isoxaprolol
CID 6443854
2-[4-(Isoxazol-3-ylmethyl)-1-(3-methoxybenzyl)piperazin-2-yl]ethanol
CID 16191580
(3-Isopropoxyphenyl)[1-(3-isoxazolylmethyl)-3-piperidinyl]methanone
CID 16191285
N-[(3-ethyl-5-isoxazolyl)methyl]-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide
CID 16191322
1-[Benzyl(methyl)amino]-3-[4-({methyl[(3-methylisoxazol-5-yl)methyl]amino}methyl)phenoxy]propan-2-ol
CID 16191478
(2R*,6S*)-2,6-dimethyl-4-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]morpholine
CID 24793039
US10633389, Example 73-1a
CID 137002063
Morpholine, 4-(2-(2-(2-(3-methyl-5-isoxazolyl)ethenyl)phenoxy)ethyl)-, monohydrochloride, (E)-
CID 6448478
Piperazine, 1-methyl-4-(2-(2-(2-(3-methyl-5-isoxazolyl)ethenyl)phenoxy)ethyl)-, dihydrochloride, (E)-
CID 6448484

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol (CID 72891002) is 1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol is CCN1CCN(CC(O)COc2cccc(CN(C)Cc3cc(C)on3)c2)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol?
The InChIKey is PCDIMEVBWDJHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-4-25-8-10-26(11-9-25)16-21(27)17-28-22-7-5-6-19(13-22)14-24(3)15-20-12-18(2)29-23-20/h5-7,12-13,21,27H,4,8-11,14-17H2,1-3H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol?
1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol has a molecular weight of 402.54 g/mol, XLogP of 1.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 72891002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).