5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

C21H26N2O4 — CID 45483816

IUPAC5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)c1
InChIInChI=1S/C21H26N2O4/c1-13-5-4-6-14(9-13)10-21(2,3)22-11-17(25)15-7-8-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)
InChIKeyQFAHPWBXTBJXGW-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.68
Rot. Bonds6

About 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 45483816) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID45483816
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)c1
InChIInChI=1S/C21H26N2O4/c1-13-5-4-6-14(9-13)10-21(2,3)22-11-17(25)15-7-8-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)
InChIKeyQFAHPWBXTBJXGW-UHFFFAOYSA-N
XLogP2.68
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.68
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
8-(2-(1-(4-ethylphenyl)-2-methylpropan-2-ylamino)-1-hydroxyethyl)-5-hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483843
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 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 45483816) is 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is Cc1cccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)c1.
What is the InChIKey of 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QFAHPWBXTBJXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-13-5-4-6-14(9-13)10-21(2,3)22-11-17(25)15-7-8-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26).
What are the key properties of 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 370.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 45483816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).