3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide

C32H31ClN4O4 — CID 59091716

IUPAC3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(OCC(=O)N2CCN(CCc3ccccc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C32H31ClN4O4/c33-28-20-24(10-12-29(28)38)32(40)35-34-21-25-11-13-30(27-9-5-4-8-26(25)27)41-22-31(39)37-18-16-36(17-19-37)15-14-23-6-2-1-3-7-23/h1-13,20-21,38H,14-19,22H2,(H,35,40)/b34-21+
InChIKeyWZTOMIRRDPXEMF-KEIPNQJHSA-N
MW571.08 g/mol
LogP4.73
Rot. Bonds9

About 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 59091716) has the molecular formula C32H31ClN4O4 and a molecular weight of 571.08 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide
PubChem CID59091716
Molecular FormulaC32H31ClN4O4
Molecular Weight571.08 g/mol
Exact Mass570.20
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(OCC(=O)N2CCN(CCc3ccccc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIInChI=1S/C32H31ClN4O4/c33-28-20-24(10-12-29(28)38)32(40)35-34-21-25-11-13-30(27-9-5-4-8-26(25)27)41-22-31(39)37-18-16-36(17-19-37)15-14-23-6-2-1-3-7-23/h1-13,20-21,38H,14-19,22H2,(H,35,40)/b34-21+
InChIKeyWZTOMIRRDPXEMF-KEIPNQJHSA-N
XLogP4.73
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.08
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(E)-[4-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59092089
N-[(E)-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 59091666
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
N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 77300983
3-chloro-4-hydroxy-N-[(E)-[4-[2-(methylamino)-2-oxoethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 87419196
3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 59091699
1-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyethyl]piperidine-4-carboxylic acid
CID 22999377
3-chloro-N-[(E)-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 59091836
3-chloro-4-hydroxy-N-[(E)-[4-(2-hydroxyethoxy)naphthalen-1-yl]methylideneamino]benzamide
CID 59092381
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide (CID 59091716) is 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide is O=C(N/N=C/c1ccc(OCC(=O)N2CCN(CCc3ccccc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is WZTOMIRRDPXEMF-KEIPNQJHSA-N. The full InChI is InChI=1S/C32H31ClN4O4/c33-28-20-24(10-12-29(28)38)32(40)35-34-21-25-11-13-30(27-9-5-4-8-26(25)27)41-22-31(39)37-18-16-36(17-19-37)15-14-23-6-2-1-3-7-23/h1-13,20-21,38H,14-19,22H2,(H,35,40)/b34-21+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 571.08 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 59091716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).