6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride

C20H25ClN2O5 — CID 156010795

IUPAC6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCOC1=CC=C(C=C1)CCCNCC(C2=C3C(=CC(=C2)O)NC(=O)CO3)O.Cl
InChIInChI=1S/C20H24N2O5.ClH/c1-26-15-6-4-13(5-7-15)3-2-8-21-11-18(24)16-9-14(23)10-17-20(16)27-12-19(25)22-17;/h4-7,9-10,18,21,23-24H,2-3,8,11-12H2,1H3,(H,22,25);1H
InChIKeyAYHBIAHPJXZWTL-UHFFFAOYSA-N
MW408.90 g/mol
LogP—
Rot. Bonds8

About 6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride

6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 156010795) has the molecular formula C20H25ClN2O5 and a molecular weight of 408.90 g/mol. Its IUPAC name is 6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
PubChem CID156010795
Molecular FormulaC20H25ClN2O5
Molecular Weight408.90 g/mol
Exact Mass408.15
IUPAC Name6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCOC1=CC=C(C=C1)CCCNCC(C2=C3C(=CC(=C2)O)NC(=O)CO3)O.Cl
InChIInChI=1S/C20H24N2O5.ClH/c1-26-15-6-4-13(5-7-15)3-2-8-21-11-18(24)16-9-14(23)10-17-20(16)27-12-19(25)22-17;/h4-7,9-10,18,21,23-24H,2-3,8,11-12H2,1H3,(H,22,25);1H
InChIKeyAYHBIAHPJXZWTL-UHFFFAOYSA-N
XLogP—
TPSA100.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity469

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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-(3-methyl-1-o-tolylpropan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483816
8-(2-(1-(4-ethylphenyl)-2-methylpropan-2-ylamino)-1-hydroxyethyl)-5-hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483843
rac-6-hydroxy-8-(1-hydroxy-2-(2-methyl-1-o-tolylpropan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 46232769
5-hydroxy-8-[(1R)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
CID 127045853
6-hydroxy-8-[1-hydroxy-2-[3-(3-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156009485

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride (CID 156010795) is 6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride is COC1=CC=C(C=C1)CCCNCC(C2=C3C(=CC(=C2)O)NC(=O)CO3)O.Cl.
What is the InChIKey of 6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is AYHBIAHPJXZWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5.ClH/c1-26-15-6-4-13(5-7-15)3-2-8-21-11-18(24)16-9-14(23)10-17-20(16)27-12-19(25)22-17;/h4-7,9-10,18,21,23-24H,2-3,8,11-12H2,1H3,(H,22,25);1H.
What are the key properties of 6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 408.90 g/mol, XLogP of not available, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 156010795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).