4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one

C13H18N2O3 — CID 82338508

IUPAC4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one
SMILESCN(C)CCN1C(=O)COc2cc(CO)ccc21
InChIInChI=1S/C13H18N2O3/c1-14(2)5-6-15-11-4-3-10(8-16)7-12(11)18-9-13(15)17/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyIOGPPZBONMSXBL-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.47
Rot. Bonds4

About 4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one

4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one (PubChem CID 82338508) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one
PubChem CID82338508
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one
SMILESCN(C)CCN1C(=O)COc2cc(CO)ccc21
InChIInChI=1S/C13H18N2O3/c1-14(2)5-6-15-11-4-3-10(8-16)7-12(11)18-9-13(15)17/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyIOGPPZBONMSXBL-UHFFFAOYSA-N
XLogP0.47
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338484
7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338494
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338486
4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82155960
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 70898644
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338465
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 116994835
7-amino-4-(2-ethylsulfonylethyl)-1,4-benzoxazin-3-one
CID 55154456
N-[2-(dimethylamino)ethyl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 143767409
5-[2-(dimethylamino)ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157854

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one (CID 82338508) is 4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one is CN(C)CCN1C(=O)COc2cc(CO)ccc21.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one?
The InChIKey is IOGPPZBONMSXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-14(2)5-6-15-11-4-3-10(8-16)7-12(11)18-9-13(15)17/h3-4,7,16H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one?
4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one has a molecular weight of 250.30 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).