1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride

C20H29ClN2O4 — CID 45259823

IUPAC1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride
SMILESCOCc1cc(/C=C/c2ccccc2OCC(O)CNC(C)(C)C)on1.Cl
InChIInChI=1S/C20H28N2O4.ClH/c1-20(2,3)21-12-17(23)14-25-19-8-6-5-7-15(19)9-10-18-11-16(13-24-4)22-26-18;/h5-11,17,21,23H,12-14H2,1-4H3;1H/b10-9+;
InChIKeyPRQKVEWHVVLBMH-RRABGKBLSA-N
MW396.92 g/mol
LogP3.54
Rot. Bonds9

About 1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride

1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride (PubChem CID 45259823) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride
PubChem CID45259823
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Name1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride
SMILESCOCc1cc(/C=C/c2ccccc2OCC(O)CNC(C)(C)C)on1.Cl
InChIInChI=1S/C20H28N2O4.ClH/c1-20(2,3)21-12-17(23)14-25-19-8-6-5-7-15(19)9-10-18-11-16(13-24-4)22-26-18;/h5-11,17,21,23H,12-14H2,1-4H3;1H/b10-9+;
InChIKeyPRQKVEWHVVLBMH-RRABGKBLSA-N
XLogP3.54
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride?
The IUPAC name of 1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride (CID 45259823) is 1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride is COCc1cc(/C=C/c2ccccc2OCC(O)CNC(C)(C)C)on1.Cl.
What is the InChIKey of 1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride?
The InChIKey is PRQKVEWHVVLBMH-RRABGKBLSA-N. The full InChI is InChI=1S/C20H28N2O4.ClH/c1-20(2,3)21-12-17(23)14-25-19-8-6-5-7-15(19)9-10-18-11-16(13-24-4)22-26-18;/h5-11,17,21,23H,12-14H2,1-4H3;1H/b10-9+;.
What are the key properties of 1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride?
1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol;hydrochloride is sourced from PubChem (CID 45259823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).