N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide

C21H19N3O4 — CID 135804202

IUPACN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2ccccc2Oc2ccccc2)c1O
InChIInChI=1S/C21H19N3O4/c1-14-20(26)18(15(13-25)11-22-14)12-23-24-21(27)17-9-5-6-10-19(17)28-16-7-3-2-4-8-16/h2-12,25-26H,13H2,1H3,(H,24,27)/b23-12+
InChIKeySTTRFVJFCWJWRX-FSJBWODESA-N
MW377.40 g/mol
LogP3.14
Rot. Bonds6

About N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide

N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide (PubChem CID 135804202) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide
PubChem CID135804202
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2ccccc2Oc2ccccc2)c1O
InChIInChI=1S/C21H19N3O4/c1-14-20(26)18(15(13-25)11-22-14)12-23-24-21(27)17-9-5-6-10-19(17)28-16-7-3-2-4-8-16/h2-12,25-26H,13H2,1H3,(H,24,27)/b23-12+
InChIKeySTTRFVJFCWJWRX-FSJBWODESA-N
XLogP3.14
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 772263
2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 3257549
4-amino-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 2642189
3-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135852735
4-ethyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135673771
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 135852673
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide
CID 2654637
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2402957
N-[3-[(2E)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135613715
ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
CID 135764993
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
CID 785071
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
CID 135804486

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide?
The IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide (CID 135804202) is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide.
What is the SMILES notation for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide?
The canonical SMILES for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide is Cc1ncc(CO)c(/C=N/NC(=O)c2ccccc2Oc2ccccc2)c1O.
What is the InChIKey of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide?
The InChIKey is STTRFVJFCWJWRX-FSJBWODESA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14-20(26)18(15(13-25)11-22-14)12-23-24-21(27)17-9-5-6-10-19(17)28-16-7-3-2-4-8-16/h2-12,25-26H,13H2,1H3,(H,24,27)/b23-12+.
What are the key properties of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide?
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide has a molecular weight of 377.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide is sourced from PubChem (CID 135804202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).