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

C22H31N3O — CID 119541142

IUPAC[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)C1
InChIInChI=1S/C22H31N3O/c1-15(2)19-6-8-20(9-7-19)25-16(3)12-21(17(25)4)22(26)24-11-10-18(14-24)13-23-5/h6-9,12,15,18,23H,10-11,13-14H2,1-5H3
InChIKeyFJSVIXROSRWPGU-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.90
Rot. Bonds5

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

[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119541142) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119541142
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)C1
InChIInChI=1S/C22H31N3O/c1-15(2)19-6-8-20(9-7-19)25-16(3)12-21(17(25)4)22(26)24-11-10-18(14-24)13-23-5/h6-9,12,15,18,23H,10-11,13-14H2,1-5H3
InChIKeyFJSVIXROSRWPGU-UHFFFAOYSA-N
XLogP3.90
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.90
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-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541051
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541169
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397492
[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110887179
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539527
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545610
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612763
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612764
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395956
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544565
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-propan-2-ylpyrimidin-5-yl)methanone
CID 119541937
[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561718

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119541142) is [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCN(C(=O)c2cc(C)n(-c3ccc(C(C)C)cc3)c2C)C1.
What is the InChIKey of [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is FJSVIXROSRWPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-15(2)19-6-8-20(9-7-19)25-16(3)12-21(17(25)4)22(26)24-11-10-18(14-24)13-23-5/h6-9,12,15,18,23H,10-11,13-14H2,1-5H3.
What are the key properties of [2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 353.51 g/mol, XLogP of 3.90, 5 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]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119541142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).