1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone

C16H16N2O2 — CID 135291925

IUPAC1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc3c(o2)CCC=C3C)cc1
InChIInChI=1S/C16H16N2O2/c1-10-4-3-5-14-15(10)18-16(20-14)17-13-8-6-12(7-9-13)11(2)19/h4,6-9H,3,5H2,1-2H3,(H,17,18)
InChIKeyDFQBWCHKZPVXMY-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.97
Rot. Bonds3

About 1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone

1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone (PubChem CID 135291925) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone
PubChem CID135291925
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc3c(o2)CCC=C3C)cc1
InChIInChI=1S/C16H16N2O2/c1-10-4-3-5-14-15(10)18-16(20-14)17-13-8-6-12(7-9-13)11(2)19/h4,6-9H,3,5H2,1-2H3,(H,17,18)
InChIKeyDFQBWCHKZPVXMY-UHFFFAOYSA-N
XLogP3.97
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone (CID 135291925) is 1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc3c(o2)CCC=C3C)cc1.
What is the InChIKey of 1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone?
The InChIKey is DFQBWCHKZPVXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-10-4-3-5-14-15(10)18-16(20-14)17-13-8-6-12(7-9-13)11(2)19/h4,6-9H,3,5H2,1-2H3,(H,17,18).
What are the key properties of 1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone?
1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone has a molecular weight of 268.32 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone is sourced from PubChem (CID 135291925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).