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

C20H28ClN3O2 — CID 119541169

IUPAC[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc(C)n(-c3ccc(OC)cc3)c2C)C1.Cl
InChIInChI=1S/C20H27N3O2.ClH/c1-14-11-19(20(24)22-10-9-16(13-22)12-21-3)15(2)23(14)17-5-7-18(25-4)8-6-17;/h5-8,11,16,21H,9-10,12-13H2,1-4H3;1H
InChIKeyGXZPDEJSGIHOGP-UHFFFAOYSA-N
MW377.92 g/mol
LogP3.21
Rot. Bonds5

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

[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119541169) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119541169
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc(C)n(-c3ccc(OC)cc3)c2C)C1.Cl
InChIInChI=1S/C20H27N3O2.ClH/c1-14-11-19(20(24)22-10-9-16(13-22)12-21-3)15(2)23(14)17-5-7-18(25-4)8-6-17;/h5-8,11,16,21H,9-10,12-13H2,1-4H3;1H
InChIKeyGXZPDEJSGIHOGP-UHFFFAOYSA-N
XLogP3.21
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 53.21
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

[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545610
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541051
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119412128
[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541142
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 111561461
(4-aminopiperidin-1-yl)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119375625
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397492
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651021
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119638007
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119595513
(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

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119541169) is [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CNCC1CCN(C(=O)c2cc(C)n(-c3ccc(OC)cc3)c2C)C1.Cl.
What is the InChIKey of [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is GXZPDEJSGIHOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.ClH/c1-14-11-19(20(24)22-10-9-16(13-22)12-21-3)15(2)23(14)17-5-7-18(25-4)8-6-17;/h5-8,11,16,21H,9-10,12-13H2,1-4H3;1H.
What are the key properties of [1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 377.92 g/mol, XLogP of 3.21, 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]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119541169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).