(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride

C19H30Cl3N5O — CID 119826656

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride
SMILESCCN1CCN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CC1.Cl.Cl.Cl
InChIInChI=1S/C19H27N5O.3ClH/c1-2-22-8-10-24(11-9-22)19(25)18(20)12-17-14-23(15-21-17)13-16-6-4-3-5-7-16;;;/h3-7,14-15,18H,2,8-13,20H2,1H3;3*1H/t18-;;;/m0.../s1
InChIKeyDCZASJXANKHDGN-LPECGTQYSA-N
MW450.84 g/mol
LogP2.23
Rot. Bonds6

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride (PubChem CID 119826656) has the molecular formula C19H30Cl3N5O and a molecular weight of 450.84 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride
PubChem CID119826656
Molecular FormulaC19H30Cl3N5O
Molecular Weight450.84 g/mol
Exact Mass449.15
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride
SMILESCCN1CCN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CC1.Cl.Cl.Cl
InChIInChI=1S/C19H27N5O.3ClH/c1-2-22-8-10-24(11-9-22)19(25)18(20)12-17-14-23(15-21-17)13-16-6-4-3-5-7-16;;;/h3-7,14-15,18H,2,8-13,20H2,1H3;3*1H/t18-;;;/m0.../s1
InChIKeyDCZASJXANKHDGN-LPECGTQYSA-N
XLogP2.23
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.84
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119806055
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119671990
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride
CID 119803732
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 119703068
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,3-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119734709
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one
CID 119732802
4-[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-1-cyclopropylpiperazin-2-one
CID 119788597
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride
CID 119793048
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 119836676
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride
CID 119687948
(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
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-(2-phenylethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride (CID 119826656) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride is CCN1CCN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CC1.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride?
The InChIKey is DCZASJXANKHDGN-LPECGTQYSA-N. The full InChI is InChI=1S/C19H27N5O.3ClH/c1-2-22-8-10-24(11-9-22)19(25)18(20)12-17-14-23(15-21-17)13-16-6-4-3-5-7-16;;;/h3-7,14-15,18H,2,8-13,20H2,1H3;3*1H/t18-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride has a molecular weight of 450.84 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride is sourced from PubChem (CID 119826656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).