1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone

C25H36N2O2 — CID 123866117

IUPAC1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone
SMILESCCCCCc1ccc(-n2c(C)cc(C(=O)CN3CCC(OC)CC3)c2C)cc1
InChIInChI=1S/C25H36N2O2/c1-5-6-7-8-21-9-11-22(12-10-21)27-19(2)17-24(20(27)3)25(28)18-26-15-13-23(29-4)14-16-26/h9-12,17,23H,5-8,13-16,18H2,1-4H3
InChIKeySNOYGWRYQDVTBD-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.12
Rot. Bonds9

About 1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone

1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone (PubChem CID 123866117) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone
PubChem CID123866117
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone
SMILESCCCCCc1ccc(-n2c(C)cc(C(=O)CN3CCC(OC)CC3)c2C)cc1
InChIInChI=1S/C25H36N2O2/c1-5-6-7-8-21-9-11-22(12-10-21)27-19(2)17-24(20(27)3)25(28)18-26-15-13-23(29-4)14-16-26/h9-12,17,23H,5-8,13-16,18H2,1-4H3
InChIKeySNOYGWRYQDVTBD-UHFFFAOYSA-N
XLogP5.12
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)piperidin-1-yl]-1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]ethanone
CID 123702053
methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate
CID 5239608
1-[2,5-dimethyl-1-(4-pentylphenyl)imidazol-4-yl]-2-piperidin-1-ylethanone
CID 123457525
methyl 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 26299016
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 31931671
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4,4-dimethylpiperidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methoxypyrrolidin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(4-methylpiperazin-1-yl)ethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-methylpiperidin-1-yl)ethanone;tungsten
CID 158270331
1-(2,4-dichlorophenyl)-2-(4-methoxypiperidin-1-yl)ethanone
CID 43796259
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 5067339
1-(2-ethoxyphenyl)-2-(4-methoxypiperidin-1-yl)ethanone
CID 43796226
1-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443427
2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone
CID 170861609
2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid
CID 46199361

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone (CID 123866117) is 1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone is CCCCCc1ccc(-n2c(C)cc(C(=O)CN3CCC(OC)CC3)c2C)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone?
The InChIKey is SNOYGWRYQDVTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-5-6-7-8-21-9-11-22(12-10-21)27-19(2)17-24(20(27)3)25(28)18-26-15-13-23(29-4)14-16-26/h9-12,17,23H,5-8,13-16,18H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone?
1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone has a molecular weight of 396.58 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone is sourced from PubChem (CID 123866117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).