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

C22H31N3O — CID 119561718

IUPAC[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2cc(C)n(-c3cccc(C(C)C)c3)c2C)CC1
InChIInChI=1S/C22H31N3O/c1-15(2)18-7-6-8-20(14-18)25-16(3)13-21(17(25)4)22(26)24-11-9-19(23-5)10-12-24/h6-8,13-15,19,23H,9-12H2,1-5H3
InChIKeyUZOMSZCLFHLRMU-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.04
Rot. Bonds4

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

[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone (PubChem CID 119561718) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is [2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
PubChem CID119561718
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2cc(C)n(-c3cccc(C(C)C)c3)c2C)CC1
InChIInChI=1S/C22H31N3O/c1-15(2)18-7-6-8-20(14-18)25-16(3)13-21(17(25)4)22(26)24-11-9-19(23-5)10-12-24/h6-8,13-15,19,23H,9-12H2,1-5H3
InChIKeyUZOMSZCLFHLRMU-UHFFFAOYSA-N
XLogP4.04
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.04
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

[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563231
[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110887179
(2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429806
1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905394
(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805
[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541142
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561064
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
1-[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354933
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carboxamide
CID 55702473
N-[1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]benzamide
CID 18268324
(4-cyclopentylpiperazin-1-yl)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 55911978

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of [2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone (CID 119561718) is [2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for [2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone is CNC1CCN(C(=O)c2cc(C)n(-c3cccc(C(C)C)c3)c2C)CC1.
What is the InChIKey of [2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The InChIKey is UZOMSZCLFHLRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-15(2)18-7-6-8-20(14-18)25-16(3)13-21(17(25)4)22(26)24-11-9-19(23-5)10-12-24/h6-8,13-15,19,23H,9-12H2,1-5H3.
What are the key properties of [2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone?
[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone has a molecular weight of 353.51 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 119561718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).