1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone

C20H26N2O2 — CID 704880

IUPAC1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)cc1
InChIInChI=1S/C20H26N2O2/c1-15-13-19(20(23)14-21-11-5-4-6-12-21)16(2)22(15)17-7-9-18(24-3)10-8-17/h7-10,13H,4-6,11-12,14H2,1-3H3
InChIKeyVBOQOZOWVULYSK-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.77
Rot. Bonds5

About 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone

1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone (PubChem CID 704880) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
PubChem CID704880
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)cc1
InChIInChI=1S/C20H26N2O2/c1-15-13-19(20(23)14-21-11-5-4-6-12-21)16(2)22(15)17-7-9-18(24-3)10-8-17/h7-10,13H,4-6,11-12,14H2,1-3H3
InChIKeyVBOQOZOWVULYSK-UHFFFAOYSA-N
XLogP3.77
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.77
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-piperidin-1-ylethanone?
The IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone (CID 704880) is 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone is COc1ccc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone?
The InChIKey is VBOQOZOWVULYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-15-13-19(20(23)14-21-11-5-4-6-12-21)16(2)22(15)17-7-9-18(24-3)10-8-17/h7-10,13H,4-6,11-12,14H2,1-3H3.
What are the key properties of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone?
1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 326.44 g/mol, XLogP of 3.77, 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-piperidin-1-ylethanone is sourced from PubChem (CID 704880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).