6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one

C16H16N2O2 — CID 103075325

IUPAC6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(NCc2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C16H16N2O2/c1-11-2-5-13(6-3-11)17-9-12-4-7-15-14(8-12)18-16(19)10-20-15/h2-8,17H,9-10H2,1H3,(H,18,19)
InChIKeyCZCZCCWYUPLVAL-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.94
Rot. Bonds3

About 6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one

6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075325) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075325
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(NCc2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C16H16N2O2/c1-11-2-5-13(6-3-11)17-9-12-4-7-15-14(8-12)18-16(19)10-20-15/h2-8,17H,9-10H2,1H3,(H,18,19)
InChIKeyCZCZCCWYUPLVAL-UHFFFAOYSA-N
XLogP2.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075376
6-[(3,5-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075278
4-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738462
6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075331
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
6-[(2-chloro-6-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075654
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
6-[(2,6-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075638
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
6-[(2-fluoroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075300

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one (CID 103075325) is 6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one is Cc1ccc(NCc2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of 6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CZCZCCWYUPLVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-11-2-5-13(6-3-11)17-9-12-4-7-15-14(8-12)18-16(19)10-20-15/h2-8,17H,9-10H2,1H3,(H,18,19).
What are the key properties of 6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one?
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 268.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).