3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide

C26H27Cl2N3O4 — CID 11386766

IUPAC3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide
SMILESCOc1ccc(C(=O)NC2CCN(c3cc[n+]([O-])cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H27Cl2N3O4/c1-34-24-5-3-19(16-25(24)35-15-10-18-2-4-20(27)17-23(18)28)26(32)29-21-6-11-30(12-7-21)22-8-13-31(33)14-9-22/h2-5,8-9,13-14,16-17,21H,6-7,10-12,15H2,1H3,(H,29,32)
InChIKeyPLIBHWCMLUVSLE-UHFFFAOYSA-N
MW516.43 g/mol
LogP4.66
Rot. Bonds8

About 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide (PubChem CID 11386766) has the molecular formula C26H27Cl2N3O4 and a molecular weight of 516.43 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide
PubChem CID11386766
Molecular FormulaC26H27Cl2N3O4
Molecular Weight516.43 g/mol
Exact Mass515.14
IUPAC Name3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide
SMILESCOc1ccc(C(=O)NC2CCN(c3cc[n+]([O-])cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H27Cl2N3O4/c1-34-24-5-3-19(16-25(24)35-15-10-18-2-4-20(27)17-23(18)28)26(32)29-21-6-11-30(12-7-21)22-8-13-31(33)14-9-22/h2-5,8-9,13-14,16-17,21H,6-7,10-12,15H2,1H3,(H,29,32)
InChIKeyPLIBHWCMLUVSLE-UHFFFAOYSA-N
XLogP4.66
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide (CID 11386766) is 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide is COc1ccc(C(=O)NC2CCN(c3cc[n+]([O-])cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide?
The InChIKey is PLIBHWCMLUVSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4/c1-34-24-5-3-19(16-25(24)35-15-10-18-2-4-20(27)17-23(18)28)26(32)29-21-6-11-30(12-7-21)22-8-13-31(33)14-9-22/h2-5,8-9,13-14,16-17,21H,6-7,10-12,15H2,1H3,(H,29,32).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide?
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide has a molecular weight of 516.43 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[1-(1-oxidopyridin-1-ium-4-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 11386766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).