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

C19H23ClN2O — CID 148921903

IUPAC1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone
SMILESCc1cc(C(=O)CC2CCNCC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2O/c1-13-11-18(19(23)12-15-7-9-21-10-8-15)14(2)22(13)17-5-3-16(20)4-6-17/h3-6,11,15,21H,7-10,12H2,1-2H3
InChIKeyPKFWECFFKUDGCV-UHFFFAOYSA-N
MW330.86 g/mol
LogP4.32
Rot. Bonds4

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

1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone (PubChem CID 148921903) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone
PubChem CID148921903
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone
SMILESCc1cc(C(=O)CC2CCNCC2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2O/c1-13-11-18(19(23)12-15-7-9-21-10-8-15)14(2)22(13)17-5-3-16(20)4-6-17/h3-6,11,15,21H,7-10,12H2,1-2H3
InChIKeyPKFWECFFKUDGCV-UHFFFAOYSA-N
XLogP4.32
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile
CID 2478622
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone
CID 4680505
2-cyclobutylacetyl chloride;2-cyclobutyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone;2,5-dimethyl-1-phenylpyrrole
CID 158109107
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5-dihydroimidazol-1-yl)ethanone
CID 71006969
N-(4-aminocyclohexyl)-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119474321
1-(4-chlorophenyl)-2,5-dimethyl-N-(2-methylpiperidin-4-yl)pyrrole-3-carboxamide
CID 120602268
N-(2-amino-1-cyclopropylethyl)-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119612673
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyclohexylethanone;1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(oxan-4-yl)ethanone;2-cyclohexyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone;2-cyclohexyloxy-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone;2-cyclohexylsulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone;1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(oxan-4-yl)ethanone;1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-2-ylethanone;1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-2-ylethanone
CID 161219897
ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate
CID 70984214
(5S,6S)-3-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 93041248
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 119843563

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone (CID 148921903) is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone is Cc1cc(C(=O)CC2CCNCC2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone?
The InChIKey is PKFWECFFKUDGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O/c1-13-11-18(19(23)12-15-7-9-21-10-8-15)14(2)22(13)17-5-3-16(20)4-6-17/h3-6,11,15,21H,7-10,12H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone?
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone has a molecular weight of 330.86 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 148921903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).