2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol

C20H28N2O5 — CID 137149686

IUPAC2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol
SMILESCOc1ccc(C/N=C2/NC3C(CC(CO)C(O)C3O)O2)c(C2CCC2)c1
InChIInChI=1S/C20H28N2O5/c1-26-14-6-5-12(15(8-14)11-3-2-4-11)9-21-20-22-17-16(27-20)7-13(10-23)18(24)19(17)25/h5-6,8,11,13,16-19,23-25H,2-4,7,9-10H2,1H3,(H,21,22)
InChIKeyHDWUCQZWWWQJTE-UHFFFAOYSA-N
MW376.45 g/mol
LogP0.91
Rot. Bonds5

About 2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol

2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol (PubChem CID 137149686) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol.

Molecular Properties

Compound Name2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol
PubChem CID137149686
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol
SMILESCOc1ccc(C/N=C2/NC3C(CC(CO)C(O)C3O)O2)c(C2CCC2)c1
InChIInChI=1S/C20H28N2O5/c1-26-14-6-5-12(15(8-14)11-3-2-4-11)9-21-20-22-17-16(27-20)7-13(10-23)18(24)19(17)25/h5-6,8,11,13,16-19,23-25H,2-4,7,9-10H2,1H3,(H,21,22)
InChIKeyHDWUCQZWWWQJTE-UHFFFAOYSA-N
XLogP0.91
TPSA103.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol with MolForge

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Related Compounds

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[2-[(2,4-dimethoxyphenyl)methylamino]cyclopentyl]methanol
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CID 79248721
4-(4-methoxy-2-methylphenyl)azepane
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2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethanol
CID 15720552
(4R)-2-(4-ethylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol?
The IUPAC name of 2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol (CID 137149686) is 2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol.
What is the SMILES notation for 2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol?
The canonical SMILES for 2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol is COc1ccc(C/N=C2/NC3C(CC(CO)C(O)C3O)O2)c(C2CCC2)c1.
What is the InChIKey of 2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol?
The InChIKey is HDWUCQZWWWQJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-26-14-6-5-12(15(8-14)11-3-2-4-11)9-21-20-22-17-16(27-20)7-13(10-23)18(24)19(17)25/h5-6,8,11,13,16-19,23-25H,2-4,7,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol?
2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol has a molecular weight of 376.45 g/mol, XLogP of 0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol is sourced from PubChem (CID 137149686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).