3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

C28H30ClN3O4 — CID 72514331

IUPAC3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCCC1CCC(C)N(C(=O)COc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)C1
InChIInChI=1S/C28H30ClN3O4/c1-3-19-9-8-18(2)32(16-19)27(34)17-36-26-13-11-21(22-6-4-5-7-23(22)26)15-30-31-28(35)20-10-12-25(33)24(29)14-20/h4-7,10-15,18-19,33H,3,8-9,16-17H2,1-2H3,(H,31,35)
InChIKeyAURBMGSVJNOMFR-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.38
Rot. Bonds7

About 3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 72514331) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID72514331
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Name3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
SMILESCCC1CCC(C)N(C(=O)COc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)C1
InChIInChI=1S/C28H30ClN3O4/c1-3-19-9-8-18(2)32(16-19)27(34)17-36-26-13-11-21(22-6-4-5-7-23(22)26)15-30-31-28(35)20-10-12-25(33)24(29)14-20/h4-7,10-15,18-19,33H,3,8-9,16-17H2,1-2H3,(H,31,35)
InChIKeyAURBMGSVJNOMFR-UHFFFAOYSA-N
XLogP5.38
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.38
H-Bond Donors ≤ 52
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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Related Compounds

3-chloro-N-[(Z)-[4-[2-(2-ethylpyrrolidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 91555497
ethyl 1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperidine-3-carboxylate
CID 59091714
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
tert-butyl 4-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate
CID 59092417
tert-butyl 4-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]piperazine-1-carboxylate
CID 72514403
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
3-chloro-N-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092089
3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 59091716
3-chloro-N-[[4-[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72513815
3-chloro-N-[(E)-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092111
3-chloro-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514166
1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid
CID 22999377

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 72514331) is 3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is CCC1CCC(C)N(C(=O)COc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)C1.
What is the InChIKey of 3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is AURBMGSVJNOMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-3-19-9-8-18(2)32(16-19)27(34)17-36-26-13-11-21(22-6-4-5-7-23(22)26)15-30-31-28(35)20-10-12-25(33)24(29)14-20/h4-7,10-15,18-19,33H,3,8-9,16-17H2,1-2H3,(H,31,35).
What are the key properties of 3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 508.02 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[2-(5-ethyl-2-methylpiperidin-1-yl)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 72514331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).