4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one

C18H20N2O3 — CID 122226378

IUPAC4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one
SMILESCC(=O)C(=C(C)O)C(Nc1cc(C)ccc1O)c1ccccn1
InChIInChI=1S/C18H20N2O3/c1-11-7-8-16(23)15(10-11)20-18(14-6-4-5-9-19-14)17(12(2)21)13(3)22/h4-10,18,20-21,23H,1-3H3
InChIKeyOEPDDQOZJWYZDN-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.67
Rot. Bonds5

About 4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one

4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one (PubChem CID 122226378) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one
PubChem CID122226378
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one
SMILESCC(=O)C(=C(C)O)C(Nc1cc(C)ccc1O)c1ccccn1
InChIInChI=1S/C18H20N2O3/c1-11-7-8-16(23)15(10-11)20-18(14-6-4-5-9-19-14)17(12(2)21)13(3)22/h4-10,18,20-21,23H,1-3H3
InChIKeyOEPDDQOZJWYZDN-UHFFFAOYSA-N
XLogP3.67
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-4-methylphenyl)-1-pyridin-2-ylpropan-2-one
CID 66847995
N-(2-hydroxy-5-methylphenyl)-N'-pyrimidin-2-yloxamide
CID 108520686
2,5-dimethyl-N-(1-pyridin-2-ylethyl)aniline
CID 43196549
3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate
CID 122408828
2,4-difluoro-5-(1-pyridin-2-ylethylamino)benzoic acid
CID 43737120
2-(2,5-dimethylanilino)-1-pyridin-2-ylethanol
CID 82044534
2-(methylamino)-2-pyridin-2-ylacetamide
CID 82111263
4-methyl-2-(pyridin-2-ylmethylamino)benzoic acid
CID 55107787
N-[4-methyl-2-(pyridine-2-carbonylamino)phenyl]pyridine-2-carboxamide
CID 4867706
4-methyl-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine
CID 43524351
N-[(1R)-1-pyridin-2-ylethyl]hydroxylamine
CID 51441798
3-(3-methylphenoxy)-2-pyridin-2-ylpropanoic acid
CID 117241497

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one?
The IUPAC name of 4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one (CID 122226378) is 4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one is CC(=O)C(=C(C)O)C(Nc1cc(C)ccc1O)c1ccccn1.
What is the InChIKey of 4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one?
The InChIKey is OEPDDQOZJWYZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11-7-8-16(23)15(10-11)20-18(14-6-4-5-9-19-14)17(12(2)21)13(3)22/h4-10,18,20-21,23H,1-3H3.
What are the key properties of 4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one?
4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one has a molecular weight of 312.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one is sourced from PubChem (CID 122226378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).