1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol

C20H28BrN3O4 — CID 138959921

IUPAC1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol
SMILESCc1cnn(CC2CN(CC(O)COCCOc3ccc(Br)cc3)CCO2)c1
InChIInChI=1S/C20H28BrN3O4/c1-16-10-22-24(11-16)14-20-13-23(6-7-27-20)12-18(25)15-26-8-9-28-19-4-2-17(21)3-5-19/h2-5,10-11,18,20,25H,6-9,12-15H2,1H3
InChIKeySJQSLWJPEJCWBX-UHFFFAOYSA-N
MW454.37 g/mol
LogP2.11
Rot. Bonds10

About 1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol

1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol (PubChem CID 138959921) has the molecular formula C20H28BrN3O4 and a molecular weight of 454.37 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol
PubChem CID138959921
Molecular FormulaC20H28BrN3O4
Molecular Weight454.37 g/mol
Exact Mass453.13
IUPAC Name1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol
SMILESCc1cnn(CC2CN(CC(O)COCCOc3ccc(Br)cc3)CCO2)c1
InChIInChI=1S/C20H28BrN3O4/c1-16-10-22-24(11-16)14-20-13-23(6-7-27-20)12-18(25)15-26-8-9-28-19-4-2-17(21)3-5-19/h2-5,10-11,18,20,25H,6-9,12-15H2,1H3
InChIKeySJQSLWJPEJCWBX-UHFFFAOYSA-N
XLogP2.11
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol
CID 138959888
(2R)-1-(4-fluorophenoxy)-3-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol
CID 100841995
1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone
CID 138959906
1-[4-[2-hydroxy-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]phenyl]ethanone;hydrochloride
CID 138959905
(2S)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 129425582
1-(2,3-dihydro-1H-inden-5-yloxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol
CID 138959898
1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol;hydrochloride
CID 138959874
4-[3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propoxy]benzonitrile
CID 95286132
(1S)-2-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-1-phenylethanol
CID 100841984
(2S)-1-(4-methoxyphenoxy)-3-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 100843595
1-[2-(4-bromophenoxy)ethoxy]-3-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]propan-2-ol;hydrochloride
CID 138959824
1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 12006100

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol?
The IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol (CID 138959921) is 1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol is Cc1cnn(CC2CN(CC(O)COCCOc3ccc(Br)cc3)CCO2)c1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol?
The InChIKey is SJQSLWJPEJCWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O4/c1-16-10-22-24(11-16)14-20-13-23(6-7-27-20)12-18(25)15-26-8-9-28-19-4-2-17(21)3-5-19/h2-5,10-11,18,20,25H,6-9,12-15H2,1H3.
What are the key properties of 1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol?
1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol has a molecular weight of 454.37 g/mol, XLogP of 2.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethoxy]-3-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]propan-2-ol is sourced from PubChem (CID 138959921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).