4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide

C24H30N4O5 — CID 135557888

IUPAC4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2ccc(OCC(=O)N3C(C)CCCC3C)cc2)c1O
InChIInChI=1S/C24H30N4O5/c1-15-5-4-6-16(2)28(15)22(30)14-33-20-9-7-18(8-10-20)24(32)27-26-12-21-19(13-29)11-25-17(3)23(21)31/h7-12,15-16,29,31H,4-6,13-14H2,1-3H3,(H,27,32)/b26-12+
InChIKeyLGLQDRHNOIVZJG-RPPGKUMJSA-N
MW454.53 g/mol
LogP2.52
Rot. Bonds7

About 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide

4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (PubChem CID 135557888) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
PubChem CID135557888
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2ccc(OCC(=O)N3C(C)CCCC3C)cc2)c1O
InChIInChI=1S/C24H30N4O5/c1-15-5-4-6-16(2)28(15)22(30)14-33-20-9-7-18(8-10-20)24(32)27-26-12-21-19(13-29)11-25-17(3)23(21)31/h7-12,15-16,29,31H,4-6,13-14H2,1-3H3,(H,27,32)/b26-12+
InChIKeyLGLQDRHNOIVZJG-RPPGKUMJSA-N
XLogP2.52
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-amino-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 2642189
4-ethyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135673771
3-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135852735
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 135560845
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide
CID 135804202
ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
CID 135764993
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
CID 4038488
4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-N-pyridin-4-ylbenzamide
CID 25352382
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
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
2-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 772263

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The IUPAC name of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (CID 135557888) is 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.
What is the SMILES notation for 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The canonical SMILES for 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is Cc1ncc(CO)c(/C=N/NC(=O)c2ccc(OCC(=O)N3C(C)CCCC3C)cc2)c1O.
What is the InChIKey of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The InChIKey is LGLQDRHNOIVZJG-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-15-5-4-6-16(2)28(15)22(30)14-33-20-9-7-18(8-10-20)24(32)27-26-12-21-19(13-29)11-25-17(3)23(21)31/h7-12,15-16,29,31H,4-6,13-14H2,1-3H3,(H,27,32)/b26-12+.
What are the key properties of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide has a molecular weight of 454.53 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is sourced from PubChem (CID 135557888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).