1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

C19H26N4O3 — CID 24790886

IUPAC1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCOc1ccc(NC2CCCN(C(=O)Cn3ccc(C)n3)C2)cc1OC
InChIInChI=1S/C19H26N4O3/c1-14-8-10-23(21-14)13-19(24)22-9-4-5-16(12-22)20-15-6-7-17(25-2)18(11-15)26-3/h6-8,10-11,16,20H,4-5,9,12-13H2,1-3H3
InChIKeyXCBMCMSABMCTMA-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.31
Rot. Bonds6

About 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone

1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 24790886) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
PubChem CID24790886
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCOc1ccc(NC2CCCN(C(=O)Cn3ccc(C)n3)C2)cc1OC
InChIInChI=1S/C19H26N4O3/c1-14-8-10-23(21-14)13-19(24)22-9-4-5-16(12-22)20-15-6-7-17(25-2)18(11-15)26-3/h6-8,10-11,16,20H,4-5,9,12-13H2,1-3H3
InChIKeyXCBMCMSABMCTMA-UHFFFAOYSA-N
XLogP2.31
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 24790886) is 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is COc1ccc(NC2CCCN(C(=O)Cn3ccc(C)n3)C2)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The InChIKey is XCBMCMSABMCTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-14-8-10-23(21-14)13-19(24)22-9-4-5-16(12-22)20-15-6-7-17(25-2)18(11-15)26-3/h6-8,10-11,16,20H,4-5,9,12-13H2,1-3H3.
What are the key properties of 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 358.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 24790886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).