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

C25H25ClN4O3 — CID 11048896

IUPAC3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
SMILESCN1CCN(C(=O)Cc2ccc(/C=N/NC(=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)/b27-16+
InChIKeyCNUIXOCMLDKREG-JVWAILMASA-N
MW464.95 g/mol
LogP3.28
Rot. Bonds5

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

3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 11048896) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
PubChem CID11048896
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide
SMILESCN1CCN(C(=O)Cc2ccc(/C=N/NC(=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)/b27-16+
InChIKeyCNUIXOCMLDKREG-JVWAILMASA-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide (CID 11048896) is 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide is CN1CCN(C(=O)Cc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CC1.
What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
The InChIKey is CNUIXOCMLDKREG-JVWAILMASA-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)/b27-16+.
What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide?
3-chloro-4-hydroxy-N-[(E)-[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-[(E)-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 11048896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).