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

C25H25ClN4O3 — CID 77301008

IUPAC3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
SMILESCN1CCN(C(=O)Cc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CC1
InChIInChI=1S/C25H25ClN4O3/c1-29-10-12-30(13-11-29)24(32)15-17-6-7-19(21-5-3-2-4-20(17)21)16-27-28-25(33)18-8-9-23(31)22(26)14-18/h2-9,14,16,31H,10-13,15H2,1H3,(H,28,33)
InChIKeyCNUIXOCMLDKREG-UHFFFAOYSA-N
MW464.95 g/mol
LogP3.28
Rot. Bonds5

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

3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 77301008) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
PubChem CID77301008
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
SMILESCN1CCN(C(=O)Cc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CC1
InChIInChI=1S/C25H25ClN4O3/c1-29-10-12-30(13-11-29)24(32)15-17-6-7-19(21-5-3-2-4-20(17)21)16-27-28-25(33)18-8-9-23(31)22(26)14-18/h2-9,14,16,31H,10-13,15H2,1H3,(H,28,33)
InChIKeyCNUIXOCMLDKREG-UHFFFAOYSA-N
XLogP3.28
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.28
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

N-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
CID 77300983
3-chloro-N-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 77350613
3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 59092597
4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalene-1-carboxylic acid
CID 67483815
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-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-[[5-(pyrrolidin-1-ylmethyl)naphthalen-1-yl]methylideneamino]benzamide
CID 72514526
3-chloro-N-[[4-[2-[2-(2,6-dichlorophenyl)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
CID 72514298
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-[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]-4-hydroxybenzamide
CID 59092067
3-chloro-4-hydroxy-N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]naphthalen-1-yl]methylideneamino]benzamide
CID 59092737

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide (CID 77301008) is 3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide is CN1CCN(C(=O)Cc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CC1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is CNUIXOCMLDKREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-29-10-12-30(13-11-29)24(32)15-17-6-7-19(21-5-3-2-4-20(17)21)16-27-28-25(33)18-8-9-23(31)22(26)14-18/h2-9,14,16,31H,10-13,15H2,1H3,(H,28,33).
What are the key properties of 3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 464.95 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 77301008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).