7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one

C18H20N2O2 — CID 82019360

IUPAC7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(N)ccc2N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C18H20N2O2/c1-3-16-18(21)20(11-13-6-4-12(2)5-7-13)15-9-8-14(19)10-17(15)22-16/h4-10,16H,3,11,19H2,1-2H3
InChIKeyOMFBSXWEDMKQPK-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.28
Rot. Bonds3

About 7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one

7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 82019360) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID82019360
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCCC1Oc2cc(N)ccc2N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C18H20N2O2/c1-3-16-18(21)20(11-13-6-4-12(2)5-7-13)15-9-8-14(19)10-17(15)22-16/h4-10,16H,3,11,19H2,1-2H3
InChIKeyOMFBSXWEDMKQPK-UHFFFAOYSA-N
XLogP3.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229214
4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338571
4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one
CID 82142370
2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 4278808
7-amino-4-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-benzoxazin-3-one
CID 52983650
2-ethyl-7-methyl-4-[(2-phenylphenyl)methyl]-1,4-benzoxazin-3-one
CID 102222674
7-hydroxy-2-[(4-methylphenyl)methyl]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82229281
(2R)-2-methyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431675
6-amino-2,2-diethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82162351
methyl 2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 3237918
7-(aminomethyl)-4-[3-(dimethylamino)propyl]-2-ethyl-1,4-benzoxazin-3-one
CID 82338672
7-amino-2-benzyl-4-[2-(dimethylamino)ethyl]-1,4-benzoxazin-3-one
CID 82229388

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one (CID 82019360) is 7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one is CCC1Oc2cc(N)ccc2N(Cc2ccc(C)cc2)C1=O.
What is the InChIKey of 7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is OMFBSXWEDMKQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-3-16-18(21)20(11-13-6-4-12(2)5-7-13)15-9-8-14(19)10-17(15)22-16/h4-10,16H,3,11,19H2,1-2H3.
What are the key properties of 7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 296.37 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 82019360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).