[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone

C21H28N2O2 — CID 110887179

IUPAC[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(O)CC2)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C21H28N2O2/c1-14(2)17-5-7-18(8-6-17)23-15(3)13-20(16(23)4)21(25)22-11-9-19(24)10-12-22/h5-8,13-14,19,24H,9-12H2,1-4H3
InChIKeyWDUOTWJMMRHCFH-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.81
Rot. Bonds3

About [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone

[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 110887179) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID110887179
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(O)CC2)c(C)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C21H28N2O2/c1-14(2)17-5-7-18(8-6-17)23-15(3)13-20(16(23)4)21(25)22-11-9-19(24)10-12-22/h5-8,13-14,19,24H,9-12H2,1-4H3
InChIKeyWDUOTWJMMRHCFH-UHFFFAOYSA-N
XLogP3.81
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.81
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

[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541142
3,4-dihydro-1H-isoquinolin-2-yl-[1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]piperidin-4-yl]methanone
CID 46565869
[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561718
(2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429806
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 111561461
(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 47068222
(4-aminopiperidin-1-yl)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119375625
(2,5-dimethyl-1-phenylpyrrol-3-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 110883810
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119661509
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545610
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119412128

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone (CID 110887179) is [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone is Cc1cc(C(=O)N2CCC(O)CC2)c(C)n1-c1ccc(C(C)C)cc1.
What is the InChIKey of [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is WDUOTWJMMRHCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-14(2)17-5-7-18(8-6-17)23-15(3)13-20(16(23)4)21(25)22-11-9-19(24)10-12-22/h5-8,13-14,19,24H,9-12H2,1-4H3.
What are the key properties of [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone?
[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 340.47 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 110887179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).