2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide

C21H20N2O4 — CID 167936805

IUPAC2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide
SMILESCc1ccc(C(=O)NC(C)c2ccc(Oc3cccnc3)cc2)c(O)c1O
InChIInChI=1S/C21H20N2O4/c1-13-5-10-18(20(25)19(13)24)21(26)23-14(2)15-6-8-16(9-7-15)27-17-4-3-11-22-12-17/h3-12,14,24-25H,1-2H3,(H,23,26)
InChIKeyVFOUXUREQMAJTJ-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.08
Rot. Bonds5

About 2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide

2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide (PubChem CID 167936805) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide
PubChem CID167936805
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide
SMILESCc1ccc(C(=O)NC(C)c2ccc(Oc3cccnc3)cc2)c(O)c1O
InChIInChI=1S/C21H20N2O4/c1-13-5-10-18(20(25)19(13)24)21(26)23-14(2)15-6-8-16(9-7-15)27-17-4-3-11-22-12-17/h3-12,14,24-25H,1-2H3,(H,23,26)
InChIKeyVFOUXUREQMAJTJ-UHFFFAOYSA-N
XLogP4.08
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide?
The IUPAC name of 2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide (CID 167936805) is 2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide.
What is the SMILES notation for 2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide?
The canonical SMILES for 2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide is Cc1ccc(C(=O)NC(C)c2ccc(Oc3cccnc3)cc2)c(O)c1O.
What is the InChIKey of 2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide?
The InChIKey is VFOUXUREQMAJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13-5-10-18(20(25)19(13)24)21(26)23-14(2)15-6-8-16(9-7-15)27-17-4-3-11-22-12-17/h3-12,14,24-25H,1-2H3,(H,23,26).
What are the key properties of 2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide?
2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide has a molecular weight of 364.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-methyl-N-[1-(4-pyridin-3-yloxyphenyl)ethyl]benzamide is sourced from PubChem (CID 167936805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).