4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one

C15H22N2O3 — CID 82338297

IUPAC4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CO)cc2N(CCCN(C)C)C1=O
InChIInChI=1S/C15H22N2O3/c1-11-15(19)17(8-4-7-16(2)3)13-9-12(10-18)5-6-14(13)20-11/h5-6,9,11,18H,4,7-8,10H2,1-3H3
InChIKeyJGYWPGFPGVTWMP-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.24
Rot. Bonds5

About 4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one

4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 82338297) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID82338297
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CO)cc2N(CCCN(C)C)C1=O
InChIInChI=1S/C15H22N2O3/c1-11-15(19)17(8-4-7-16(2)3)13-9-12(10-18)5-6-14(13)20-11/h5-6,9,11,18H,4,7-8,10H2,1-3H3
InChIKeyJGYWPGFPGVTWMP-UHFFFAOYSA-N
XLogP1.24
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115217063
4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82338290
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide
CID 82338293
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338257
6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 3044533
methyl 4-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
CID 82338449
6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129
4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063447
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436
6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one
CID 115201020
6-(3-aminopropyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82339879
6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 82339705

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one (CID 82338297) is 4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccc(CO)cc2N(CCCN(C)C)C1=O.
What is the InChIKey of 4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is JGYWPGFPGVTWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-15(19)17(8-4-7-16(2)3)13-9-12(10-18)5-6-14(13)20-11/h5-6,9,11,18H,4,7-8,10H2,1-3H3.
What are the key properties of 4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one?
4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 278.35 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).