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

C16H17N3O4 — CID 135439721

IUPACN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1
InChIInChI=1S/C16H17N3O4/c1-10-15(21)14(12(9-20)7-17-10)8-18-19-16(22)11-3-5-13(23-2)6-4-11/h3-8,20-21H,9H2,1-2H3,(H,19,22)/b18-8+
InChIKeyCLGBVQWRRPVQPL-QGMBQPNBSA-N
MW315.33 g/mol
LogP1.36
Rot. Bonds5

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

N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxybenzamide (PubChem CID 135439721) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxybenzamide
PubChem CID135439721
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C/c2c(CO)cnc(C)c2O)cc1
InChIInChI=1S/C16H17N3O4/c1-10-15(21)14(12(9-20)7-17-10)8-18-19-16(22)11-3-5-13(23-2)6-4-11/h3-8,20-21H,9H2,1-2H3,(H,19,22)/b18-8+
InChIKeyCLGBVQWRRPVQPL-QGMBQPNBSA-N
XLogP1.36
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxybenzamide?
The IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxybenzamide (CID 135439721) is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxybenzamide.
What is the SMILES notation for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxybenzamide?
The canonical SMILES for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxybenzamide is COc1ccc(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-methoxybenzamide?
The InChIKey is CLGBVQWRRPVQPL-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-15(21)14(12(9-20)7-17-10)8-18-19-16(22)11-3-5-13(23-2)6-4-11/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-methoxybenzamide?
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxybenzamide has a molecular weight of 315.33 g/mol, XLogP of 1.36, 5 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]-4-methoxybenzamide is sourced from PubChem (CID 135439721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).