8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one

C29H34N2O4 — CID 22063449

IUPAC8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C)cc(CC(C)(C)NCC(O)c2cc(OCc3ccccc3)cc3c2OCC(=O)N3)c1
InChIInChI=1S/C29H34N2O4/c1-19-10-20(2)12-22(11-19)15-29(3,4)30-16-26(32)24-13-23(34-17-21-8-6-5-7-9-21)14-25-28(24)35-18-27(33)31-25/h5-14,26,30,32H,15-18H2,1-4H3,(H,31,33)
InChIKeyPIZQQNMSQKFKGO-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.86
Rot. Bonds9

About 8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one

8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one (PubChem CID 22063449) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
PubChem CID22063449
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C)cc(CC(C)(C)NCC(O)c2cc(OCc3ccccc3)cc3c2OCC(=O)N3)c1
InChIInChI=1S/C29H34N2O4/c1-19-10-20(2)12-22(11-19)15-29(3,4)30-16-26(32)24-13-23(34-17-21-8-6-5-7-9-21)14-25-28(24)35-18-27(33)31-25/h5-14,26,30,32H,15-18H2,1-4H3,(H,31,33)
InChIKeyPIZQQNMSQKFKGO-UHFFFAOYSA-N
XLogP4.86
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

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
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
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-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
6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 155249779
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-[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
8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 45483843
CID 59347355
CID 59347355
carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
CID 160512996
(Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 25066852

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one (CID 22063449) is 8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one is Cc1cc(C)cc(CC(C)(C)NCC(O)c2cc(OCc3ccccc3)cc3c2OCC(=O)N3)c1.
What is the InChIKey of 8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one?
The InChIKey is PIZQQNMSQKFKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-19-10-20(2)12-22(11-19)15-29(3,4)30-16-26(32)24-13-23(34-17-21-8-6-5-7-9-21)14-25-28(24)35-18-27(33)31-25/h5-14,26,30,32H,15-18H2,1-4H3,(H,31,33).
What are the key properties of 8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one?
8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one has a molecular weight of 474.60 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22063449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).