[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C20H27N3O2 — CID 119651021

IUPAC[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1cc(C)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C20H27N3O2/c1-14-12-19(20(24)22-11-5-6-17(22)13-21-3)15(2)23(14)16-7-9-18(25-4)10-8-16/h7-10,12,17,21H,5-6,11,13H2,1-4H3
InChIKeyCNKUDSHQQPKTPM-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.93
Rot. Bonds5

About [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119651021) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119651021
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1cc(C)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C20H27N3O2/c1-14-12-19(20(24)22-11-5-6-17(22)13-21-3)15(2)23(14)16-7-9-18(25-4)10-8-16/h7-10,12,17,21H,5-6,11,13H2,1-4H3
InChIKeyCNKUDSHQQPKTPM-UHFFFAOYSA-N
XLogP2.93
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119633449
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119633448
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545610
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541169
[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650194
[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649270
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649594
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119633332
(4-aminopiperidin-1-yl)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119375625
[2-(aminomethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119468484
(6-methoxy-2H-chromen-3-yl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124684607
2-(4-methoxyphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651488

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119651021) is [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCCN1C(=O)c1cc(C)n(-c2ccc(OC)cc2)c1C.
What is the InChIKey of [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is CNKUDSHQQPKTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14-12-19(20(24)22-11-5-6-17(22)13-21-3)15(2)23(14)16-7-9-18(25-4)10-8-16/h7-10,12,17,21H,5-6,11,13H2,1-4H3.
What are the key properties of [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 341.46 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119651021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).