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

C14H26Cl2N4O — CID 119881387

IUPAC(2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCCc1nccn1C1CCCN(C(=O)[C@@H](N)CC)C1.Cl.Cl
InChIInChI=1S/C14H24N4O.2ClH/c1-3-12(15)14(19)17-8-5-6-11(10-17)18-9-7-16-13(18)4-2;;/h7,9,11-12H,3-6,8,10,15H2,1-2H3;2*1H/t11?,12-;;/m0../s1
InChIKeyKCIPPSBWLSCXDR-ZFYUWLNGSA-N
MW337.30 g/mol
LogP2.19
Rot. Bonds4

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

(2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119881387) has the molecular formula C14H26Cl2N4O and a molecular weight of 337.30 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride
PubChem CID119881387
Molecular FormulaC14H26Cl2N4O
Molecular Weight337.30 g/mol
Exact Mass336.15
IUPAC Name(2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCCc1nccn1C1CCCN(C(=O)[C@@H](N)CC)C1.Cl.Cl
InChIInChI=1S/C14H24N4O.2ClH/c1-3-12(15)14(19)17-8-5-6-11(10-17)18-9-7-16-13(18)4-2;;/h7,9,11-12H,3-6,8,10,15H2,1-2H3;2*1H/t11?,12-;;/m0../s1
InChIKeyKCIPPSBWLSCXDR-ZFYUWLNGSA-N
XLogP2.19
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503836
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
1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 95343440
1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119881407
(3-aminocyclopentyl)-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 119881362
1-[(2S)-2-[(3S)-3-(2-ethylimidazol-1-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 95606561
[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 122081545
1-[(2S)-2-[(3R)-3-(2-ethylimidazol-1-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 95606560
(2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride
CID 119858299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride (CID 119881387) is (2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride is CCc1nccn1C1CCCN(C(=O)[C@@H](N)CC)C1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is KCIPPSBWLSCXDR-ZFYUWLNGSA-N. The full InChI is InChI=1S/C14H24N4O.2ClH/c1-3-12(15)14(19)17-8-5-6-11(10-17)18-9-7-16-13(18)4-2;;/h7,9,11-12H,3-6,8,10,15H2,1-2H3;2*1H/t11?,12-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride?
(2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 337.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119881387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).