8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one

C22H28N2O4 — CID 45483843

IUPAC8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCCc1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1
InChIInChI=1S/C22H28N2O4/c1-4-14-5-7-15(8-6-14)11-22(2,3)23-12-18(26)16-9-10-17(25)20-21(16)28-13-19(27)24-20/h5-10,18,23,25-26H,4,11-13H2,1-3H3,(H,24,27)
InChIKeyYGZMWTZAPLFLCO-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.93
Rot. Bonds7

About 8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one

8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 45483843) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID45483843
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCCc1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1
InChIInChI=1S/C22H28N2O4/c1-4-14-5-7-15(8-6-14)11-22(2,3)23-12-18(26)16-9-10-17(25)20-21(16)28-13-19(27)24-20/h5-10,18,23,25-26H,4,11-13H2,1-3H3,(H,24,27)
InChIKeyYGZMWTZAPLFLCO-UHFFFAOYSA-N
XLogP2.93
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Olodaterol
CID 11504295
Olodaterol Hydrochloride
CID 11711522
BI167107
CID 45483813
8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One
CID 49837874
6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 13121366
5-hydroxy-8-(1-hydroxy-2-(1-(4-hydroxyphenyl)-2-methylpropan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 13345218
4-guanidino-N-(4-(2-(2-hydroxy-2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethylamino)-2-methylpropyl)phenyl)butanamide
CID 45101519
5-hydroxy-8-(1-hydroxy-2-(2-methyl-1-phenylpropan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483810
5-hydroxy-8-(1-hydroxy-2-(2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483814
5-hydroxy-8-(1-hydroxy-2-(3-methyl-1-o-tolylpropan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483816
8-(2-(1-(3,5-difluorophenyl)-2-methylpropan-2-ylamino)-1-hydroxyethyl)-5-hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483852
5-hydroxy-8-(1-hydroxy-2-(2-methyl-1-(4-(trifluoromethyl)phenyl)propan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483864

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (CID 45483843) is 8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is CCc1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1.
What is the InChIKey of 8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is YGZMWTZAPLFLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-14-5-7-15(8-6-14)11-22(2,3)23-12-18(26)16-9-10-17(25)20-21(16)28-13-19(27)24-20/h5-10,18,23,25-26H,4,11-13H2,1-3H3,(H,24,27).
What are the key properties of 8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?
8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 384.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 45483843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).