1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone

C21H28N2O2 — CID 704877

IUPAC1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)CN3CCC(C)CC3)c2C)cc1
InChIInChI=1S/C21H28N2O2/c1-15-9-11-22(12-10-15)14-21(24)20-13-16(2)23(17(20)3)18-5-7-19(25-4)8-6-18/h5-8,13,15H,9-12,14H2,1-4H3
InChIKeyXBPRYEAHZAXLQD-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.02
Rot. Bonds5

About 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone

1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone (PubChem CID 704877) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
PubChem CID704877
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)CN3CCC(C)CC3)c2C)cc1
InChIInChI=1S/C21H28N2O2/c1-15-9-11-22(12-10-15)14-21(24)20-13-16(2)23(17(20)3)18-5-7-19(25-4)8-6-18/h5-8,13,15H,9-12,14H2,1-4H3
InChIKeyXBPRYEAHZAXLQD-UHFFFAOYSA-N
XLogP4.02
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone (CID 704877) is 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone is COc1ccc(-n2c(C)cc(C(=O)CN3CCC(C)CC3)c2C)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is XBPRYEAHZAXLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15-9-11-22(12-10-15)14-21(24)20-13-16(2)23(17(20)3)18-5-7-19(25-4)8-6-18/h5-8,13,15H,9-12,14H2,1-4H3.
What are the key properties of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone?
1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 340.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 704877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).