8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one

C30H36N2O4 — CID 66726158

IUPAC8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C)c(CC(C)(C)NCC(O)c2cc(OCc3ccccc3)cc3c2OCC(=O)N3)c(C)c1
InChIInChI=1S/C30H36N2O4/c1-19-11-20(2)25(21(3)12-19)15-30(4,5)31-16-27(33)24-13-23(35-17-22-9-7-6-8-10-22)14-26-29(24)36-18-28(34)32-26/h6-14,27,31,33H,15-18H2,1-5H3,(H,32,34)
InChIKeyMDSYRLJIAZBWRB-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.17
Rot. Bonds9

About 8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one

8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one (PubChem CID 66726158) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
PubChem CID66726158
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C)c(CC(C)(C)NCC(O)c2cc(OCc3ccccc3)cc3c2OCC(=O)N3)c(C)c1
InChIInChI=1S/C30H36N2O4/c1-19-11-20(2)25(21(3)12-19)15-30(4,5)31-16-27(33)24-13-23(35-17-22-9-7-6-8-10-22)14-26-29(24)36-18-28(34)32-26/h6-14,27,31,33H,15-18H2,1-5H3,(H,32,34)
InChIKeyMDSYRLJIAZBWRB-UHFFFAOYSA-N
XLogP5.17
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-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

Related Compounds

8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 22063449
8-[2-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 174839832
6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid
CID 11533341
4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid
CID 11626717
5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 45483816
6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 155249779
6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
CID 58081386
8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 59796466
6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 21072856
8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane
CID 160630942
8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 45483843
carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
CID 160512996

Frequently Asked Questions

What is the IUPAC name of 8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one (CID 66726158) is 8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one is Cc1cc(C)c(CC(C)(C)NCC(O)c2cc(OCc3ccccc3)cc3c2OCC(=O)N3)c(C)c1.
What is the InChIKey of 8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The InChIKey is MDSYRLJIAZBWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-19-11-20(2)25(21(3)12-19)15-30(4,5)31-16-27(33)24-13-23(35-17-22-9-7-6-8-10-22)14-26-29(24)36-18-28(34)32-26/h6-14,27,31,33H,15-18H2,1-5H3,(H,32,34).
What are the key properties of 8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one?
8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one has a molecular weight of 488.63 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 66726158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).