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

C28H31N3O4 — CID 4038488

IUPAC4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
SMILESCC(=NNC(=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)
InChIKeyDOTKYLKOGUCOSW-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.87
Rot. Bonds6

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

4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide (PubChem CID 4038488) 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-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
PubChem CID4038488
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
SMILESCC(=NNC(=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)
InChIKeyDOTKYLKOGUCOSW-UHFFFAOYSA-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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Related Compounds

N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide
CID 26058794
3-hydroxy-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
CID 135673825
N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]ethanethioamide;N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-4-methylbenzamide;methane
CID 172984079
N-(2-aminophenyl)-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 119421973
N-[(2S)-1-aminopropan-2-yl]-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 120506249
2-hydroxy-N-[(Z)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide
CID 135887717
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135557888
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
1-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea
CID 42910897
1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea
CID 26839455
1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 78760343
N-[2-(dimethylamino)-2-oxoethyl]-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 55378182

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide?
The IUPAC name of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide (CID 4038488) is 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide.
What is the SMILES notation for 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide?
The canonical SMILES for 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide is CC(=NNC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1)c1ccc2ccccc2c1O.
What is the InChIKey of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide?
The InChIKey is DOTKYLKOGUCOSW-UHFFFAOYSA-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).
What are the key properties of 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide?
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-[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-[1-(1-hydroxynaphthalen-2-yl)ethylideneamino]benzamide is sourced from PubChem (CID 4038488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).