2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

C22H28N2O4 — CID 175920928

IUPAC2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCCc1ccc(CC(C)(C)NC(O)CC2Oc3ccc(O)cc3NC2=O)cc1
InChIInChI=1S/C22H28N2O4/c1-4-14-5-7-15(8-6-14)13-22(2,3)24-20(26)12-19-21(27)23-17-11-16(25)9-10-18(17)28-19/h5-11,19-20,24-26H,4,12-13H2,1-3H3,(H,23,27)
InChIKeyJIPRKDCTEZYUDW-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.97
Rot. Bonds7

About 2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 175920928) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID175920928
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCCc1ccc(CC(C)(C)NC(O)CC2Oc3ccc(O)cc3NC2=O)cc1
InChIInChI=1S/C22H28N2O4/c1-4-14-5-7-15(8-6-14)13-22(2,3)24-20(26)12-19-21(27)23-17-11-16(25)9-10-18(17)28-19/h5-11,19-20,24-26H,4,12-13H2,1-3H3,(H,23,27)
InChIKeyJIPRKDCTEZYUDW-UHFFFAOYSA-N
XLogP2.97
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one 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 2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (CID 175920928) is 2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is CCc1ccc(CC(C)(C)NC(O)CC2Oc3ccc(O)cc3NC2=O)cc1.
What is the InChIKey of 2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is JIPRKDCTEZYUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-14-5-7-15(8-6-14)13-22(2,3)24-20(26)12-19-21(27)23-17-11-16(25)9-10-18(17)28-19/h5-11,19-20,24-26H,4,12-13H2,1-3H3,(H,23,27).
What are the key properties of 2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 384.48 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 175920928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).