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

C16H17N3O3 — CID 135412803

IUPACN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1
InChIInChI=1S/C16H17N3O3/c1-10-3-5-12(6-4-10)16(22)19-18-8-14-13(9-20)7-17-11(2)15(14)21/h3-8,20-21H,9H2,1-2H3,(H,19,22)/b18-8+
InChIKeyUCWHNVUAXJMXQT-QGMBQPNBSA-N
MW299.33 g/mol
LogP1.66
Rot. Bonds4

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

N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzamide (PubChem CID 135412803) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzamide
PubChem CID135412803
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1
InChIInChI=1S/C16H17N3O3/c1-10-3-5-12(6-4-10)16(22)19-18-8-14-13(9-20)7-17-11(2)15(14)21/h3-8,20-21H,9H2,1-2H3,(H,19,22)/b18-8+
InChIKeyUCWHNVUAXJMXQT-QGMBQPNBSA-N
XLogP1.66
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzamide (CID 135412803) is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1.
What is the InChIKey of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzamide?
The InChIKey is UCWHNVUAXJMXQT-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-10-3-5-12(6-4-10)16(22)19-18-8-14-13(9-20)7-17-11(2)15(14)21/h3-8,20-21H,9H2,1-2H3,(H,19,22)/b18-8+.
What are the key properties of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzamide?
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzamide has a molecular weight of 299.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 135412803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).