2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol

C21H21N3O4 — CID 137250088

IUPAC2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol
SMILESOc1ccc(CCC(=NNCc2ccncc2)c2c(O)cc(O)cc2O)cc1
InChIInChI=1S/C21H21N3O4/c25-16-4-1-14(2-5-16)3-6-18(21-19(27)11-17(26)12-20(21)28)24-23-13-15-7-9-22-10-8-15/h1-2,4-5,7-12,23,25-28H,3,6,13H2
InChIKeyHIJRCZCUBGIPID-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.03
Rot. Bonds7

About 2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol

2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol (PubChem CID 137250088) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol
PubChem CID137250088
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol
SMILESOc1ccc(CCC(=NNCc2ccncc2)c2c(O)cc(O)cc2O)cc1
InChIInChI=1S/C21H21N3O4/c25-16-4-1-14(2-5-16)3-6-18(21-19(27)11-17(26)12-20(21)28)24-23-13-15-7-9-22-10-8-15/h1-2,4-5,7-12,23,25-28H,3,6,13H2
InChIKeyHIJRCZCUBGIPID-UHFFFAOYSA-N
XLogP3.03
TPSA118.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol?
The IUPAC name of 2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol (CID 137250088) is 2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol is Oc1ccc(CCC(=NNCc2ccncc2)c2c(O)cc(O)cc2O)cc1.
What is the InChIKey of 2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol?
The InChIKey is HIJRCZCUBGIPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-16-4-1-14(2-5-16)3-6-18(21-19(27)11-17(26)12-20(21)28)24-23-13-15-7-9-22-10-8-15/h1-2,4-5,7-12,23,25-28H,3,6,13H2.
What are the key properties of 2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol?
2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol has a molecular weight of 379.42 g/mol, XLogP of 3.03, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[2-(4-hydroxyphenyl)ethyl]-N-(pyridin-4-ylmethylamino)carbonimidoyl]benzene-1,3,5-triol is sourced from PubChem (CID 137250088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).