5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one

C20H24N2O5 — CID 59017257

IUPAC5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(CC(C)(C)NCC(O)c2cc(O)cc3[nH]c(=O)oc23)cc1
InChIInChI=1S/C20H24N2O5/c1-20(2,10-12-4-6-14(26-3)7-5-12)21-11-17(24)15-8-13(23)9-16-18(15)27-19(25)22-16/h4-9,17,21,23-24H,10-11H2,1-3H3,(H,22,25)
InChIKeyRLVYEHQASPIOEU-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.48
Rot. Bonds7

About 5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one

5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 59017257) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID59017257
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc(CC(C)(C)NCC(O)c2cc(O)cc3[nH]c(=O)oc23)cc1
InChIInChI=1S/C20H24N2O5/c1-20(2,10-12-4-6-14(26-3)7-5-12)21-11-17(24)15-8-13(23)9-16-18(15)27-19(25)22-16/h4-9,17,21,23-24H,10-11H2,1-3H3,(H,22,25)
InChIKeyRLVYEHQASPIOEU-UHFFFAOYSA-N
XLogP2.48
TPSA107.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Olodaterol
CID 11504295
Olodaterol Hydrochloride
CID 11711522
6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 13121366
6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156010795
6-hydroxy-8-[(1R)-1-hydroxy-2-[[4-(3-hydroxyphenyl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156010907
6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxyphenyl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156013776
2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-[(1R)-1-hydroxy-2-[[3-(2-methoxyphenyl)-1,1-dimethylpropyl]amino]ethyl]-, hydrochloride (1:1)
CID 156014114
6-hydroxy-8-[(1R)-1-hydroxy-2-[[4-(3-methoxyphenyl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156017257
6-hydroxy-8-[1-hydroxy-2-[[4-(2-methoxyphenyl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156017311
6-hydroxy-8-[1-hydroxy-2-[[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156018823
6-hydroxy-8-[(1R)-1-hydroxy-2-[[4-(4-methoxyphenyl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156018988
6-hydroxy-8-[1-hydroxy-2-[[4-(3-methoxyphenyl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156019765

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one (CID 59017257) is 5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one is COc1ccc(CC(C)(C)NCC(O)c2cc(O)cc3[nH]c(=O)oc23)cc1.
What is the InChIKey of 5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is RLVYEHQASPIOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-20(2,10-12-4-6-14(26-3)7-5-12)21-11-17(24)15-8-13(23)9-16-18(15)27-19(25)22-16/h4-9,17,21,23-24H,10-11H2,1-3H3,(H,22,25).
What are the key properties of 5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one?
5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 372.42 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 59017257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).