4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide

C17H18N2O3 — CID 122462796

IUPAC4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide
SMILESCC1(C)CC(=O)c2c(noc2Cc2ccc(C(N)=O)cc2)C1
InChIInChI=1S/C17H18N2O3/c1-17(2)8-12-15(13(20)9-17)14(22-19-12)7-10-3-5-11(6-4-10)16(18)21/h3-6H,7-9H2,1-2H3,(H2,18,21)
InChIKeyJENZTMFFLGCIMQ-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.52
Rot. Bonds3

About 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide

4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide (PubChem CID 122462796) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide
PubChem CID122462796
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide
SMILESCC1(C)CC(=O)c2c(noc2Cc2ccc(C(N)=O)cc2)C1
InChIInChI=1S/C17H18N2O3/c1-17(2)8-12-15(13(20)9-17)14(22-19-12)7-10-3-5-11(6-4-10)16(18)21/h3-6H,7-9H2,1-2H3,(H2,18,21)
InChIKeyJENZTMFFLGCIMQ-UHFFFAOYSA-N
XLogP2.52
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide?
The IUPAC name of 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide (CID 122462796) is 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide is CC1(C)CC(=O)c2c(noc2Cc2ccc(C(N)=O)cc2)C1.
What is the InChIKey of 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide?
The InChIKey is JENZTMFFLGCIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-17(2)8-12-15(13(20)9-17)14(22-19-12)7-10-3-5-11(6-4-10)16(18)21/h3-6H,7-9H2,1-2H3,(H2,18,21).
What are the key properties of 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide?
4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide has a molecular weight of 298.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzamide is sourced from PubChem (CID 122462796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).