1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride

C19H25Cl2N3O3 — CID 119538496

IUPAC1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
SMILESCNCC1CCN(C(=O)COc2ccc(Oc3ccccn3)cc2)C1.Cl.Cl
InChIInChI=1S/C19H23N3O3.2ClH/c1-20-12-15-9-11-22(13-15)19(23)14-24-16-5-7-17(8-6-16)25-18-4-2-3-10-21-18;;/h2-8,10,15,20H,9,11-14H2,1H3;2*1H
InChIKeyZTZBNRLEQBLAJA-UHFFFAOYSA-N
MW414.33 g/mol
LogP3.16
Rot. Bonds7

About 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride (PubChem CID 119538496) has the molecular formula C19H25Cl2N3O3 and a molecular weight of 414.33 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
PubChem CID119538496
Molecular FormulaC19H25Cl2N3O3
Molecular Weight414.33 g/mol
Exact Mass413.13
IUPAC Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
SMILESCNCC1CCN(C(=O)COc2ccc(Oc3ccccn3)cc2)C1.Cl.Cl
InChIInChI=1S/C19H23N3O3.2ClH/c1-20-12-15-9-11-22(13-15)19(23)14-24-16-5-7-17(8-6-16)25-18-4-2-3-10-21-18;;/h2-8,10,15,20H,9,11-14H2,1H3;2*1H
InChIKeyZTZBNRLEQBLAJA-UHFFFAOYSA-N
XLogP3.16
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone;hydrochloride
CID 119538911
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
CID 119648660
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538325
2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63263451
2-(4-fluorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538326
(3S)-1-[2-(4-pyridin-2-yloxyphenoxy)acetyl]pyrrolidine-3-carboxamide
CID 94512704
1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124613081
2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124612707
1-[(2R)-2-methylmorpholin-4-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone
CID 36629682
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone
CID 36701987
1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119543096
4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]benzamide;hydrochloride
CID 119396958

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride?
The IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride (CID 119538496) is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride.
What is the SMILES notation for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride?
The canonical SMILES for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride is CNCC1CCN(C(=O)COc2ccc(Oc3ccccn3)cc2)C1.Cl.Cl.
What is the InChIKey of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride?
The InChIKey is ZTZBNRLEQBLAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.2ClH/c1-20-12-15-9-11-22(13-15)19(23)14-24-16-5-7-17(8-6-16)25-18-4-2-3-10-21-18;;/h2-8,10,15,20H,9,11-14H2,1H3;2*1H.
What are the key properties of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride?
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride has a molecular weight of 414.33 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride is sourced from PubChem (CID 119538496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).