3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide

C26H26ClN3O3 — CID 11091831

IUPAC3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
SMILESCC1CCCCN1C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C26H26ClN3O3/c1-17-6-4-5-13-30(17)25(32)15-18-9-10-20(22-8-3-2-7-21(18)22)16-28-29-26(33)19-11-12-24(31)23(27)14-19/h2-3,7-12,14,16-17,31H,4-6,13,15H2,1H3,(H,29,33)/b28-16+
InChIKeyWUACEHRKTXWVKL-LQKURTRISA-N
MW463.97 g/mol
LogP4.91
Rot. Bonds5

About 3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 11091831) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
PubChem CID11091831
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
SMILESCC1CCCCN1C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIInChI=1S/C26H26ClN3O3/c1-17-6-4-5-13-30(17)25(32)15-18-9-10-20(22-8-3-2-7-21(18)22)16-28-29-26(33)19-11-12-24(31)23(27)14-19/h2-3,7-12,14,16-17,31H,4-6,13,15H2,1H3,(H,29,33)/b28-16+
InChIKeyWUACEHRKTXWVKL-LQKURTRISA-N
XLogP4.91
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyano-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 10434112
N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
CID 10864579
4-[(3-Chloro-4-hydroxy-benzoyl)-hydrazonomethyl]-naphthalene-1-carboxylic acid [2-(4-chloro-phenyl)-ethyl]-amide
CID 10907299
3-chloro-N-[(E)-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 10918616
3-Chloro-4-hydroxy-benzoic acid {4-[2-(4-benzyl-piperazin-1-yl)-2-oxo-ethyl]-naphthalen-1-ylmethylene}-hydrazide
CID 10929597
3-Chloro-4-hydroxy-benzoic acid {4-[4-(4-chloro-benzyl)-piperazine-1-carbonyl]-naphthalen-1-ylmethylene}-hydrazide
CID 10951864
3-Chloro-4-hydroxy-benzoic acid (4-hydroxymethyl-naphthalen-1-ylmethylene)-hydrazide
CID 10970292
2-{4-[(3-Chloro-4-hydroxy-benzoyl)-hydrazonomethyl]-naphthalen-1-yl}-N,N-diethyl-acetamide
CID 10982999
3-Chloro-4-hydroxy-benzoic acid {4-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-naphthalen-1-ylmethylene}-hydrazide
CID 11048896
3-Chloro-4-hydroxy-benzoic acid (5-hydroxymethyl-naphthalen-1-ylmethylene)-hydrazide
CID 11068219
3-chloro-N-[(E)-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 11082135
N-Benzyl-2-{4-[(3-chloro-4-hydroxy-benzoyl)-hydrazonomethyl]-naphthalen-1-yl}-N-(2-dimethylamino-ethyl)-acetamide
CID 11103530

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide (CID 11091831) is 3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide is CC1CCCCN1C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is WUACEHRKTXWVKL-LQKURTRISA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-17-6-4-5-13-30(17)25(32)15-18-9-10-20(22-8-3-2-7-21(18)22)16-28-29-26(33)19-11-12-24(31)23(27)14-19/h2-3,7-12,14,16-17,31H,4-6,13,15H2,1H3,(H,29,33)/b28-16+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 463.97 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(E)-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 11091831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).