(Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide

C18H28N4O3 — CID 143531716

IUPAC(Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide
SMILESC/C(=C/C(N)=N/CCN1CC(C)OC(C)C1)Nc1ccc(O)cc1O
InChIInChI=1S/C18H28N4O3/c1-12(21-16-5-4-15(23)9-17(16)24)8-18(19)20-6-7-22-10-13(2)25-14(3)11-22/h4-5,8-9,13-14,21,23-24H,6-7,10-11H2,1-3H3,(H2,19,20)/b12-8-
InChIKeyFYLXORATAVFCHK-WQLSENKSSA-N
MW348.45 g/mol
LogP1.88
Rot. Bonds6

About (Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide

(Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide (PubChem CID 143531716) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide
PubChem CID143531716
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide
SMILESC/C(=C/C(N)=N/CCN1CC(C)OC(C)C1)Nc1ccc(O)cc1O
InChIInChI=1S/C18H28N4O3/c1-12(21-16-5-4-15(23)9-17(16)24)8-18(19)20-6-7-22-10-13(2)25-14(3)11-22/h4-5,8-9,13-14,21,23-24H,6-7,10-11H2,1-3H3,(H2,19,20)/b12-8-
InChIKeyFYLXORATAVFCHK-WQLSENKSSA-N
XLogP1.88
TPSA103.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide?
The IUPAC name of (Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide (CID 143531716) is (Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide.
What is the SMILES notation for (Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide?
The canonical SMILES for (Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide is C/C(=C/C(N)=N/CCN1CC(C)OC(C)C1)Nc1ccc(O)cc1O.
What is the InChIKey of (Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide?
The InChIKey is FYLXORATAVFCHK-WQLSENKSSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12(21-16-5-4-15(23)9-17(16)24)8-18(19)20-6-7-22-10-13(2)25-14(3)11-22/h4-5,8-9,13-14,21,23-24H,6-7,10-11H2,1-3H3,(H2,19,20)/b12-8-.
What are the key properties of (Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide?
(Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide has a molecular weight of 348.45 g/mol, XLogP of 1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,4-dihydroxyanilino)-N'-[2-(2,6-dimethylmorpholin-4-yl)ethyl]but-2-enimidamide is sourced from PubChem (CID 143531716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).