(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone

C20H23NO2 — CID 3554908

IUPAC(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1c2ccccc2OCC1C(C)(C)C
InChIInChI=1S/C20H23NO2/c1-14-9-5-6-10-15(14)19(22)21-16-11-7-8-12-17(16)23-13-18(21)20(2,3)4/h5-12,18H,13H2,1-4H3
InChIKeyHZCUNBNUSSDQPN-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.45
Rot. Bonds1

About (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone

(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone (PubChem CID 3554908) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone.

Molecular Properties

Compound Name(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone
PubChem CID3554908
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1c2ccccc2OCC1C(C)(C)C
InChIInChI=1S/C20H23NO2/c1-14-9-5-6-10-15(14)19(22)21-16-11-7-8-12-17(16)23-13-18(21)20(2,3)4/h5-12,18H,13H2,1-4H3
InChIKeyHZCUNBNUSSDQPN-UHFFFAOYSA-N
XLogP4.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone?
The IUPAC name of (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone (CID 3554908) is (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone.
What is the SMILES notation for (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone?
The canonical SMILES for (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1c2ccccc2OCC1C(C)(C)C.
What is the InChIKey of (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone?
The InChIKey is HZCUNBNUSSDQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-14-9-5-6-10-15(14)19(22)21-16-11-7-8-12-17(16)23-13-18(21)20(2,3)4/h5-12,18H,13H2,1-4H3.
What are the key properties of (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone?
(3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone has a molecular weight of 309.41 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2-methylphenyl)methanone is sourced from PubChem (CID 3554908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).