8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol

C20H23ClN2O3 — CID 150890523

IUPAC8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol
SMILESCC(C)(Cc1ccc(Cl)cc1)NCC(O)c1cc(O)cc2c1OC=CN2
InChIInChI=1S/C20H23ClN2O3/c1-20(2,11-13-3-5-14(21)6-4-13)23-12-18(25)16-9-15(24)10-17-19(16)26-8-7-22-17/h3-10,18,22-25H,11-12H2,1-2H3
InChIKeyKXXWGTSYNCCQBC-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.97
Rot. Bonds6

About 8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol

8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol (PubChem CID 150890523) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol.

Molecular Properties

Compound Name8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol
PubChem CID150890523
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol
SMILESCC(C)(Cc1ccc(Cl)cc1)NCC(O)c1cc(O)cc2c1OC=CN2
InChIInChI=1S/C20H23ClN2O3/c1-20(2,11-13-3-5-14(21)6-4-13)23-12-18(25)16-9-15(24)10-17-19(16)26-8-7-22-17/h3-10,18,22-25H,11-12H2,1-2H3
InChIKeyKXXWGTSYNCCQBC-UHFFFAOYSA-N
XLogP3.97
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol?
The IUPAC name of 8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol (CID 150890523) is 8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol.
What is the SMILES notation for 8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol?
The canonical SMILES for 8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol is CC(C)(Cc1ccc(Cl)cc1)NCC(O)c1cc(O)cc2c1OC=CN2.
What is the InChIKey of 8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol?
The InChIKey is KXXWGTSYNCCQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-20(2,11-13-3-5-14(21)6-4-13)23-12-18(25)16-9-15(24)10-17-19(16)26-8-7-22-17/h3-10,18,22-25H,11-12H2,1-2H3.
What are the key properties of 8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol?
8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol has a molecular weight of 374.87 g/mol, XLogP of 3.97, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-6-ol is sourced from PubChem (CID 150890523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).