2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride

C13H29Cl2N3O — CID 119543010

IUPAC2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
SMILESCCN(CC)CC(=O)N1CCC(CNC)CC1.Cl.Cl
InChIInChI=1S/C13H27N3O.2ClH/c1-4-15(5-2)11-13(17)16-8-6-12(7-9-16)10-14-3;;/h12,14H,4-11H2,1-3H3;2*1H
InChIKeyOVVYBQRZPLNUFX-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.63
Rot. Bonds6

About 2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride

2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride (PubChem CID 119543010) has the molecular formula C13H29Cl2N3O and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
PubChem CID119543010
Molecular FormulaC13H29Cl2N3O
Molecular Weight314.30 g/mol
Exact Mass313.17
IUPAC Name2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
SMILESCCN(CC)CC(=O)N1CCC(CNC)CC1.Cl.Cl
InChIInChI=1S/C13H27N3O.2ClH/c1-4-15(5-2)11-13(17)16-8-6-12(7-9-16)10-14-3;;/h12,14H,4-11H2,1-3H3;2*1H
InChIKeyOVVYBQRZPLNUFX-UHFFFAOYSA-N
XLogP1.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 22983136
N,N-diethyl-4-[4-(methylaminomethyl)piperidin-1-yl]-4-oxobutanamide;hydrochloride
CID 119546523
1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 22983130
3,4-dimethyl-1-[4-(methylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119546978
2-cyclobutyl-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 103806634
3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]pentan-1-one
CID 114875598
cyclopropyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 169490468
4-(methylaminomethyl)piperidine-1-carboxamide
CID 63248763
4,4,4-trifluoro-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119546844
2-(diethylamino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111560906
ethane;1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;molecular hydrogen
CID 144853305
[4-(methylaminomethyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 79160945

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride (CID 119543010) is 2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride is CCN(CC)CC(=O)N1CCC(CNC)CC1.Cl.Cl.
What is the InChIKey of 2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
The InChIKey is OVVYBQRZPLNUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O.2ClH/c1-4-15(5-2)11-13(17)16-8-6-12(7-9-16)10-14-3;;/h12,14H,4-11H2,1-3H3;2*1H.
What are the key properties of 2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride?
2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride has a molecular weight of 314.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119543010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).