3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride

C15H28Cl2N4O — CID 120503836

IUPAC3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCCc1nccn1C1CCCN(C(=O)C(C)C(C)N)C1.Cl.Cl
InChIInChI=1S/C15H26N4O.2ClH/c1-4-14-17-7-9-19(14)13-6-5-8-18(10-13)15(20)11(2)12(3)16;;/h7,9,11-13H,4-6,8,10,16H2,1-3H3;2*1H
InChIKeyRAQUKSCXIQVXBR-UHFFFAOYSA-N
MW351.32 g/mol
LogP2.44
Rot. Bonds4

About 3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride

3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride (PubChem CID 120503836) has the molecular formula C15H28Cl2N4O and a molecular weight of 351.32 g/mol. Its IUPAC name is 3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
PubChem CID120503836
Molecular FormulaC15H28Cl2N4O
Molecular Weight351.32 g/mol
Exact Mass350.16
IUPAC Name3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCCc1nccn1C1CCCN(C(=O)C(C)C(C)N)C1.Cl.Cl
InChIInChI=1S/C15H26N4O.2ClH/c1-4-14-17-7-9-19(14)13-6-5-8-18(10-13)15(20)11(2)12(3)16;;/h7,9,11-13H,4-6,8,10,16H2,1-3H3;2*1H
InChIKeyRAQUKSCXIQVXBR-UHFFFAOYSA-N
XLogP2.44
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119881387
2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119881391
1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704387
N-[(1R)-1-cyclopentyl-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 95978600
(1-aminocyclopropyl)-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 119881342
(3-aminocyclopentyl)-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 119881362
1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 95343440
1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylethanone
CID 95341954
[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 122081545
1-[(2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 95606561
1-[(2S)-2-[(3R)-3-(2-ethylimidazol-1-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 95606560
1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119881407

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride (CID 120503836) is 3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride is CCc1nccn1C1CCCN(C(=O)C(C)C(C)N)C1.Cl.Cl.
What is the InChIKey of 3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The InChIKey is RAQUKSCXIQVXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O.2ClH/c1-4-14-17-7-9-19(14)13-6-5-8-18(10-13)15(20)11(2)12(3)16;;/h7,9,11-13H,4-6,8,10,16H2,1-3H3;2*1H.
What are the key properties of 3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride has a molecular weight of 351.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride is sourced from PubChem (CID 120503836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).