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

C19H23N3O3 — CID 135679731

IUPAC4-tert-butyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C19H23N3O3/c1-12-17(24)16(14(11-23)9-20-12)10-21-22-18(25)13-5-7-15(8-6-13)19(2,3)4/h5-10,23-24H,11H2,1-4H3,(H,22,25)/b21-10+
InChIKeyZBESAYUDMRBLQF-UFFVCSGVSA-N
MW341.41 g/mol
LogP2.65
Rot. Bonds4

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

4-tert-butyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (PubChem CID 135679731) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
PubChem CID135679731
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name4-tert-butyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2ccc(C(C)(C)C)cc2)c1O
InChIInChI=1S/C19H23N3O3/c1-12-17(24)16(14(11-23)9-20-12)10-21-22-18(25)13-5-7-15(8-6-13)19(2,3)4/h5-10,23-24H,11H2,1-4H3,(H,22,25)/b21-10+
InChIKeyZBESAYUDMRBLQF-UFFVCSGVSA-N
XLogP2.65
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.65
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 4-tert-butyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The IUPAC name of 4-tert-butyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (CID 135679731) is 4-tert-butyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is Cc1ncc(CO)c(/C=N/NC(=O)c2ccc(C(C)(C)C)cc2)c1O.
What is the InChIKey of 4-tert-butyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The InChIKey is ZBESAYUDMRBLQF-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12-17(24)16(14(11-23)9-20-12)10-21-22-18(25)13-5-7-15(8-6-13)19(2,3)4/h5-10,23-24H,11H2,1-4H3,(H,22,25)/b21-10+.
What are the key properties of 4-tert-butyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
4-tert-butyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide has a molecular weight of 341.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is sourced from PubChem (CID 135679731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).