2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine

C22H26N4O3 — CID 145159953

IUPAC2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine
SMILESCC(C)c1cc(/C(N)=N/c2ccc(Cc3ccncc3)cc2)c(O)cc1O.NO
InChIInChI=1S/C22H23N3O2.H3NO/c1-14(2)18-12-19(21(27)13-20(18)26)22(23)25-17-5-3-15(4-6-17)11-16-7-9-24-10-8-16;1-2/h3-10,12-14,26-27H,11H2,1-2H3,(H2,23,25);2H,1H2
InChIKeyJAJUOQIOWSVFJB-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.58
Rot. Bonds5

About 2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine

2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine (PubChem CID 145159953) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine.

Molecular Properties

Compound Name2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine
PubChem CID145159953
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine
SMILESCC(C)c1cc(/C(N)=N/c2ccc(Cc3ccncc3)cc2)c(O)cc1O.NO
InChIInChI=1S/C22H23N3O2.H3NO/c1-14(2)18-12-19(21(27)13-20(18)26)22(23)25-17-5-3-15(4-6-17)11-16-7-9-24-10-8-16;1-2/h3-10,12-14,26-27H,11H2,1-2H3,(H2,23,25);2H,1H2
InChIKeyJAJUOQIOWSVFJB-UHFFFAOYSA-N
XLogP3.58
TPSA137.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine?
The IUPAC name of 2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine (CID 145159953) is 2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine.
What is the SMILES notation for 2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine?
The canonical SMILES for 2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine is CC(C)c1cc(/C(N)=N/c2ccc(Cc3ccncc3)cc2)c(O)cc1O.NO.
What is the InChIKey of 2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine?
The InChIKey is JAJUOQIOWSVFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.H3NO/c1-14(2)18-12-19(21(27)13-20(18)26)22(23)25-17-5-3-15(4-6-17)11-16-7-9-24-10-8-16;1-2/h3-10,12-14,26-27H,11H2,1-2H3,(H2,23,25);2H,1H2.
What are the key properties of 2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine?
2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine has a molecular weight of 394.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-5-propan-2-yl-N'-[4-(pyridin-4-ylmethyl)phenyl]benzenecarboximidamide;hydroxylamine is sourced from PubChem (CID 145159953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).