4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one

C15H22N2O4 — CID 82155960

IUPAC4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one
SMILESCCOc1cc(CO)cc2c1OCC(=O)N2CCN(C)C
InChIInChI=1S/C15H22N2O4/c1-4-20-13-8-11(9-18)7-12-15(13)21-10-14(19)17(12)6-5-16(2)3/h7-8,18H,4-6,9-10H2,1-3H3
InChIKeyPLYVVFBUVSNFSS-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.86
Rot. Bonds6

About 4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one

4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one (PubChem CID 82155960) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one
PubChem CID82155960
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one
SMILESCCOc1cc(CO)cc2c1OCC(=O)N2CCN(C)C
InChIInChI=1S/C15H22N2O4/c1-4-20-13-8-11(9-18)7-12-15(13)21-10-14(19)17(12)6-5-16(2)3/h7-8,18H,4-6,9-10H2,1-3H3
InChIKeyPLYVVFBUVSNFSS-UHFFFAOYSA-N
XLogP0.86
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338508
2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82155937
6-(hydroxymethyl)-4-(2-methylprop-2-enyl)-8-propoxy-1,4-benzoxazin-3-one
CID 82155998
methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate
CID 94762694
3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82155916
2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid
CID 82155985
3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82155876
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
CID 94761522
(E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid
CID 82155925
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one (CID 82155960) is 4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one is CCOc1cc(CO)cc2c1OCC(=O)N2CCN(C)C.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one?
The InChIKey is PLYVVFBUVSNFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-20-13-8-11(9-18)7-12-15(13)21-10-14(19)17(12)6-5-16(2)3/h7-8,18H,4-6,9-10H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one?
4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one has a molecular weight of 294.35 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82155960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).