1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone

C21H26N2O3 — CID 24790864

IUPAC1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCOc1ccc(NC2CCCN(C(=O)COc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C21H26N2O3/c1-16-5-9-20(10-6-16)26-15-21(24)23-13-3-4-18(14-23)22-17-7-11-19(25-2)12-8-17/h5-12,18,22H,3-4,13-15H2,1-2H3
InChIKeyXKILZOILWLKBEA-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.49
Rot. Bonds6

About 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone

1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 24790864) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID24790864
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCOc1ccc(NC2CCCN(C(=O)COc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C21H26N2O3/c1-16-5-9-20(10-6-16)26-15-21(24)23-13-3-4-18(14-23)22-17-7-11-19(25-2)12-8-17/h5-12,18,22H,3-4,13-15H2,1-2H3
InChIKeyXKILZOILWLKBEA-UHFFFAOYSA-N
XLogP3.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone (CID 24790864) is 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone is COc1ccc(NC2CCCN(C(=O)COc3ccc(C)cc3)C2)cc1.
What is the InChIKey of 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is XKILZOILWLKBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16-5-9-20(10-6-16)26-15-21(24)23-13-3-4-18(14-23)22-17-7-11-19(25-2)12-8-17/h5-12,18,22H,3-4,13-15H2,1-2H3.
What are the key properties of 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 354.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyanilino)piperidin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 24790864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).