2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride

C21H33Cl2N3O2 — CID 119871026

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride
SMILESCOc1cccc(N2CCC(CNC(=O)CC3CC4CCC(C3)N4)C2)c1.Cl.Cl
InChIInChI=1S/C21H31N3O2.2ClH/c1-26-20-4-2-3-19(12-20)24-8-7-15(14-24)13-22-21(25)11-16-9-17-5-6-18(10-16)23-17;;/h2-4,12,15-18,23H,5-11,13-14H2,1H3,(H,22,25);2*1H
InChIKeyOQDKXWTYFBYROF-UHFFFAOYSA-N
MW430.42 g/mol
LogP3.40
Rot. Bonds6

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride (PubChem CID 119871026) has the molecular formula C21H33Cl2N3O2 and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride
PubChem CID119871026
Molecular FormulaC21H33Cl2N3O2
Molecular Weight430.42 g/mol
Exact Mass429.19
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride
SMILESCOc1cccc(N2CCC(CNC(=O)CC3CC4CCC(C3)N4)C2)c1.Cl.Cl
InChIInChI=1S/C21H31N3O2.2ClH/c1-26-20-4-2-3-19(12-20)24-8-7-15(14-24)13-22-21(25)11-16-9-17-5-6-18(10-16)23-17;;/h2-4,12,15-18,23H,5-11,13-14H2,1H3,(H,22,25);2*1H
InChIKeyOQDKXWTYFBYROF-UHFFFAOYSA-N
XLogP3.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 119871027
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(3-methoxyphenyl)piperidin-3-yl]acetamide;dihydrochloride
CID 119884229
2-[(1S)-cyclopent-2-en-1-yl]-N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 95310394
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide
CID 95285621
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylphenyl)acetamide
CID 95296545
3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide
CID 94821491
N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-piperidin-4-ylbutanamide
CID 119871037
4-(methoxymethyl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 120645829
(2R)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidine-2-carboxamide;dihydrochloride
CID 119870988
(2S)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 122081483
1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119871042
1-(dicyclopropylmethyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95300449

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride (CID 119871026) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride is COc1cccc(N2CCC(CNC(=O)CC3CC4CCC(C3)N4)C2)c1.Cl.Cl.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride?
The InChIKey is OQDKXWTYFBYROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.2ClH/c1-26-20-4-2-3-19(12-20)24-8-7-15(14-24)13-22-21(25)11-16-9-17-5-6-18(10-16)23-17;;/h2-4,12,15-18,23H,5-11,13-14H2,1H3,(H,22,25);2*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride has a molecular weight of 430.42 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide;dihydrochloride is sourced from PubChem (CID 119871026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).