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

C19H25Cl2N3O3 — CID 119648660

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
SMILESCNCC1CCCN1C(=O)COc1ccc(Oc2ccccn2)cc1.Cl.Cl
InChIInChI=1S/C19H23N3O3.2ClH/c1-20-13-15-5-4-12-22(15)19(23)14-24-16-7-9-17(10-8-16)25-18-6-2-3-11-21-18;;/h2-3,6-11,15,20H,4-5,12-14H2,1H3;2*1H
InChIKeyBGWUNYVESBVNJV-UHFFFAOYSA-N
MW414.33 g/mol
LogP3.31
Rot. Bonds7

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

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride (PubChem CID 119648660) has the molecular formula C19H25Cl2N3O3 and a molecular weight of 414.33 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
PubChem CID119648660
Molecular FormulaC19H25Cl2N3O3
Molecular Weight414.33 g/mol
Exact Mass413.13
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
SMILESCNCC1CCCN1C(=O)COc1ccc(Oc2ccccn2)cc1.Cl.Cl
InChIInChI=1S/C19H23N3O3.2ClH/c1-20-13-15-5-4-12-22(15)19(23)14-24-16-7-9-17(10-8-16)25-18-6-2-3-11-21-18;;/h2-3,6-11,15,20H,4-5,12-14H2,1H3;2*1H
InChIKeyBGWUNYVESBVNJV-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 124569777
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 81483948
2-(4-chlorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650438
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
CID 119538496
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 119648574
[2-(methylaminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone;dihydrochloride
CID 119651815
1-(2-methylpiperazin-1-yl)-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
CID 119470049
2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124596074
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 119651248
4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropoxy]benzamide;hydrochloride
CID 119649902
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone;dihydrochloride
CID 119650832
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone
CID 36701987

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride (CID 119648660) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride is CNCC1CCCN1C(=O)COc1ccc(Oc2ccccn2)cc1.Cl.Cl.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride?
The InChIKey is BGWUNYVESBVNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.2ClH/c1-20-13-15-5-4-12-22(15)19(23)14-24-16-7-9-17(10-8-16)25-18-6-2-3-11-21-18;;/h2-3,6-11,15,20H,4-5,12-14H2,1H3;2*1H.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride has a molecular weight of 414.33 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride is sourced from PubChem (CID 119648660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).