4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

C26H27N3O3 — CID 25162963

IUPAC4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C26H27N3O3/c1-28-14-16-29(17-15-28)26(31)24(27-25(30)20-10-12-22(32-2)13-11-20)18-21-8-5-7-19-6-3-4-9-23(19)21/h3-13,18H,14-17H2,1-2H3,(H,27,30)/b24-18-
InChIKeyFKZJESNXCHHTQZ-MOHJPFBDSA-N
MW429.52 g/mol
LogP3.39
Rot. Bonds5

About 4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 25162963) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
PubChem CID25162963
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C26H27N3O3/c1-28-14-16-29(17-15-28)26(31)24(27-25(30)20-10-12-22(32-2)13-11-20)18-21-8-5-7-19-6-3-4-9-23(19)21/h3-13,18H,14-17H2,1-2H3,(H,27,30)/b24-18-
InChIKeyFKZJESNXCHHTQZ-MOHJPFBDSA-N
XLogP3.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 25162963) is 4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(C(=O)N/C(=C\c2cccc3ccccc23)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is FKZJESNXCHHTQZ-MOHJPFBDSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-28-14-16-29(17-15-28)26(31)24(27-25(30)20-10-12-22(32-2)13-11-20)18-21-8-5-7-19-6-3-4-9-23(19)21/h3-13,18H,14-17H2,1-2H3,(H,27,30)/b24-18-.
What are the key properties of 4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 429.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 25162963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).