(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride

C20H30Cl2N4O — CID 119671990

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
SMILESCC1CC(C)CN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)C1.Cl.Cl
InChIInChI=1S/C20H28N4O.2ClH/c1-15-8-16(2)11-24(10-15)20(25)19(21)9-18-13-23(14-22-18)12-17-6-4-3-5-7-17;;/h3-7,13-16,19H,8-12,21H2,1-2H3;2*1H/t15?,16?,19-;;/m0../s1
InChIKeyWMUWRUWWBPUAKR-UXRGGHLVSA-N
MW413.39 g/mol
LogP3.15
Rot. Bonds5

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride (PubChem CID 119671990) has the molecular formula C20H30Cl2N4O and a molecular weight of 413.39 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
PubChem CID119671990
Molecular FormulaC20H30Cl2N4O
Molecular Weight413.39 g/mol
Exact Mass412.18
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
SMILESCC1CC(C)CN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)C1.Cl.Cl
InChIInChI=1S/C20H28N4O.2ClH/c1-15-8-16(2)11-24(10-15)20(25)19(21)9-18-13-23(14-22-18)12-17-6-4-3-5-7-17;;/h3-7,13-16,19H,8-12,21H2,1-2H3;2*1H/t15?,16?,19-;;/m0../s1
InChIKeyWMUWRUWWBPUAKR-UXRGGHLVSA-N
XLogP3.15
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one
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(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,3-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119734709
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride (CID 119671990) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride is CC1CC(C)CN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)C1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride?
The InChIKey is WMUWRUWWBPUAKR-UXRGGHLVSA-N. The full InChI is InChI=1S/C20H28N4O.2ClH/c1-15-8-16(2)11-24(10-15)20(25)19(21)9-18-13-23(14-22-18)12-17-6-4-3-5-7-17;;/h3-7,13-16,19H,8-12,21H2,1-2H3;2*1H/t15?,16?,19-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride has a molecular weight of 413.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119671990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).