4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide

C28H31N3O4 — CID 135614904

IUPAC4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1)c1ccc2ccccc2c1O
InChIInChI=1S/C28H31N3O4/c1-18-7-6-8-19(2)31(18)26(32)17-35-23-14-11-22(12-15-23)28(34)30-29-20(3)24-16-13-21-9-4-5-10-25(21)27(24)33/h4-5,9-16,18-19,33H,6-8,17H2,1-3H3,(H,30,34)/b29-20+
InChIKeyDOTKYLKOGUCOSW-ZTKZIYFRSA-N
MW473.57 g/mol
LogP4.87
Rot. Bonds6

About 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide

4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide (PubChem CID 135614904) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
PubChem CID135614904
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1)c1ccc2ccccc2c1O
InChIInChI=1S/C28H31N3O4/c1-18-7-6-8-19(2)31(18)26(32)17-35-23-14-11-22(12-15-23)28(34)30-29-20(3)24-16-13-21-9-4-5-10-25(21)27(24)33/h4-5,9-16,18-19,33H,6-8,17H2,1-3H3,(H,30,34)/b29-20+
InChIKeyDOTKYLKOGUCOSW-ZTKZIYFRSA-N
XLogP4.87
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide?
The IUPAC name of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide (CID 135614904) is 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide.
What is the SMILES notation for 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide?
The canonical SMILES for 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1)c1ccc2ccccc2c1O.
What is the InChIKey of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide?
The InChIKey is DOTKYLKOGUCOSW-ZTKZIYFRSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-18-7-6-8-19(2)31(18)26(32)17-35-23-14-11-22(12-15-23)28(34)30-29-20(3)24-16-13-21-9-4-5-10-25(21)27(24)33/h4-5,9-16,18-19,33H,6-8,17H2,1-3H3,(H,30,34)/b29-20+.
What are the key properties of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide?
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide has a molecular weight of 473.57 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide is sourced from PubChem (CID 135614904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).