1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride

C15H32Cl2N4O — CID 119869077

IUPAC1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride
SMILESCNCC(=O)N1CCN(CCN2C(C)CCC2C)CC1.Cl.Cl
InChIInChI=1S/C15H30N4O.2ClH/c1-13-4-5-14(2)19(13)11-8-17-6-9-18(10-7-17)15(20)12-16-3;;/h13-14,16H,4-12H2,1-3H3;2*1H
InChIKeyFCJYKEBCVPEGPW-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.07
Rot. Bonds5

About 1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride

1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride (PubChem CID 119869077) has the molecular formula C15H32Cl2N4O and a molecular weight of 355.35 g/mol. Its IUPAC name is 1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride
PubChem CID119869077
Molecular FormulaC15H32Cl2N4O
Molecular Weight355.35 g/mol
Exact Mass354.20
IUPAC Name1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride
SMILESCNCC(=O)N1CCN(CCN2C(C)CCC2C)CC1.Cl.Cl
InChIInChI=1S/C15H30N4O.2ClH/c1-13-4-5-14(2)19(13)11-8-17-6-9-18(10-7-17)15(20)12-16-3;;/h13-14,16H,4-12H2,1-3H3;2*1H
InChIKeyFCJYKEBCVPEGPW-UHFFFAOYSA-N
XLogP1.07
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride?
The IUPAC name of 1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride (CID 119869077) is 1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride?
The canonical SMILES for 1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride is CNCC(=O)N1CCN(CCN2C(C)CCC2C)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride?
The InChIKey is FCJYKEBCVPEGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O.2ClH/c1-13-4-5-14(2)19(13)11-8-17-6-9-18(10-7-17)15(20)12-16-3;;/h13-14,16H,4-12H2,1-3H3;2*1H.
What are the key properties of 1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride?
1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride has a molecular weight of 355.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride is sourced from PubChem (CID 119869077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).