1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone

C18H20N2O3 — CID 95416716

IUPAC1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone
SMILESO=C(CNCCc1ccc(O)cc1)c1ccc2c(c1)NCCO2
InChIInChI=1S/C18H20N2O3/c21-15-4-1-13(2-5-15)7-8-19-12-17(22)14-3-6-18-16(11-14)20-9-10-23-18/h1-6,11,19-21H,7-10,12H2
InChIKeySLMXYLOYEUHKCD-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.21
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone

1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone (PubChem CID 95416716) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone
PubChem CID95416716
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone
SMILESO=C(CNCCc1ccc(O)cc1)c1ccc2c(c1)NCCO2
InChIInChI=1S/C18H20N2O3/c21-15-4-1-13(2-5-15)7-8-19-12-17(22)14-3-6-18-16(11-14)20-9-10-23-18/h1-6,11,19-21H,7-10,12H2
InChIKeySLMXYLOYEUHKCD-UHFFFAOYSA-N
XLogP2.21
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(cyclohexen-1-yl)ethylamino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261215
2-(benzylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261178
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone
CID 82261181
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(furan-2-ylmethylamino)ethanone
CID 82261175
4-[2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]ethyl]phenol
CID 82261317
2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 82261439
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethanone
CID 82261202
2-(diethylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82050770
4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one
CID 82341394
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone
CID 82050777
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone
CID 82050767
2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 82261463

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone (CID 95416716) is 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone is O=C(CNCCc1ccc(O)cc1)c1ccc2c(c1)NCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone?
The InChIKey is SLMXYLOYEUHKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-15-4-1-13(2-5-15)7-8-19-12-17(22)14-3-6-18-16(11-14)20-9-10-23-18/h1-6,11,19-21H,7-10,12H2.
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone?
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone has a molecular weight of 312.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone is sourced from PubChem (CID 95416716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).