(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride

C21H32Cl2N4O — CID 119806055

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride
SMILESCC(C)C1CCN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CC1.Cl.Cl
InChIInChI=1S/C21H30N4O.2ClH/c1-16(2)18-8-10-25(11-9-18)21(26)20(22)12-19-14-24(15-23-19)13-17-6-4-3-5-7-17;;/h3-7,14-16,18,20H,8-13,22H2,1-2H3;2*1H/t20-;;/m0../s1
InChIKeyXNFKSINJCMTQRC-FJSYBICCSA-N
MW427.42 g/mol
LogP3.54
Rot. Bonds6

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

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride (PubChem CID 119806055) has the molecular formula C21H32Cl2N4O and a molecular weight of 427.42 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride
PubChem CID119806055
Molecular FormulaC21H32Cl2N4O
Molecular Weight427.42 g/mol
Exact Mass426.20
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride
SMILESCC(C)C1CCN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CC1.Cl.Cl
InChIInChI=1S/C21H30N4O.2ClH/c1-16(2)18-8-10-25(11-9-18)21(26)20(22)12-19-14-24(15-23-19)13-17-6-4-3-5-7-17;;/h3-7,14-16,18,20H,8-13,22H2,1-2H3;2*1H/t20-;;/m0../s1
InChIKeyXNFKSINJCMTQRC-FJSYBICCSA-N
XLogP3.54
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 119703068
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CID 119826656
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CID 119803732
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one
CID 119732802
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,3-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119734709
4-[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-1-cyclopropylpiperazin-2-one
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(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride
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2-amino-3-(1-benzylimidazol-4-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 69137777
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride
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(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11827812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride (CID 119806055) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride is CC(C)C1CCN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride?
The InChIKey is XNFKSINJCMTQRC-FJSYBICCSA-N. The full InChI is InChI=1S/C21H30N4O.2ClH/c1-16(2)18-8-10-25(11-9-18)21(26)20(22)12-19-14-24(15-23-19)13-17-6-4-3-5-7-17;;/h3-7,14-16,18,20H,8-13,22H2,1-2H3;2*1H/t20-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride has a molecular weight of 427.42 g/mol, XLogP of 3.54, 6 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-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119806055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).