1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone

C20H26N2O — CID 4095895

IUPAC1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)cc1
InChIInChI=1S/C20H26N2O/c1-15-7-9-18(10-8-15)22-16(2)13-19(17(22)3)20(23)14-21-11-5-4-6-12-21/h7-10,13H,4-6,11-12,14H2,1-3H3
InChIKeyMBPROHMRLWZAEI-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.07
Rot. Bonds4

About 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone (PubChem CID 4095895) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone
PubChem CID4095895
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)cc1
InChIInChI=1S/C20H26N2O/c1-15-7-9-18(10-8-15)22-16(2)13-19(17(22)3)20(23)14-21-11-5-4-6-12-21/h7-10,13H,4-6,11-12,14H2,1-3H3
InChIKeyMBPROHMRLWZAEI-UHFFFAOYSA-N
XLogP4.07
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl)-2-pyrrolidin-1-ylethanone
CID 675434
1-(2-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
CID 7802604
Cym-5520
CID 25110470
2-chloro-1-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]ethan-1-one
CID 1536623
2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
CID 66515
1-[2-[2,5-Dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 2113511
1-benzyl-2-ethyl-4,5,6,7-tetrahydro-1H-indol-4-one
CID 11128828
N-(4-Acetylphenyl)-2,5-dimethylpyrrole
CID 522805
1-[1-(3,4-Dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethan-1-one
CID 675362
1-(1,2-dimethyl-1H-indol-3-yl)-2-(3,3-dimethylpiperidin-1-yl)ethanone
CID 919273
3-[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2109652
[5-(tert-butyl)-2-methyl-1-phenyl-1H-pyrrol-3-yl](morpholino)methanone
CID 2742315

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone (CID 4095895) is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone is Cc1ccc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone?
The InChIKey is MBPROHMRLWZAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-15-7-9-18(10-8-15)22-16(2)13-19(17(22)3)20(23)14-21-11-5-4-6-12-21/h7-10,13H,4-6,11-12,14H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone?
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 310.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 4095895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).