3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C22H22N4O3 — CID 134804885

IUPAC3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(COc2ccccc2)COc2ccc(C(=O)NCc3cnccn3)cc2N1
InChIInChI=1S/C22H22N4O3/c1-22(14-28-18-5-3-2-4-6-18)15-29-20-8-7-16(11-19(20)26-22)21(27)25-13-17-12-23-9-10-24-17/h2-12,26H,13-15H2,1H3,(H,25,27)
InChIKeyJDLQCRSWFUDEMY-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.05
Rot. Bonds6

About 3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134804885) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134804885
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(COc2ccccc2)COc2ccc(C(=O)NCc3cnccn3)cc2N1
InChIInChI=1S/C22H22N4O3/c1-22(14-28-18-5-3-2-4-6-18)15-29-20-8-7-16(11-19(20)26-22)21(27)25-13-17-12-23-9-10-24-17/h2-12,26H,13-15H2,1H3,(H,25,27)
InChIKeyJDLQCRSWFUDEMY-UHFFFAOYSA-N
XLogP3.05
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxyphenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809220
3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134806583
4-amino-3-methyl-N-(pyrazin-2-ylmethyl)benzamide
CID 110476152
N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807631
3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134805094
N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 178026567
4-amino-N-(pyrazin-2-ylmethyl)benzamide
CID 110476278
[3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 134810493
N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134805801
3-(1-pyrazin-2-ylpiperidin-4-yl)oxy-N-(pyridin-2-ylmethyl)benzamide
CID 72889997
N-[2-(dimethylamino)ethyl]-N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807638
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047453

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134804885) is 3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CC1(COc2ccccc2)COc2ccc(C(=O)NCc3cnccn3)cc2N1.
What is the InChIKey of 3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is JDLQCRSWFUDEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-22(14-28-18-5-3-2-4-6-18)15-29-20-8-7-16(11-19(20)26-22)21(27)25-13-17-12-23-9-10-24-17/h2-12,26H,13-15H2,1H3,(H,25,27).
What are the key properties of 3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134804885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).