(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride

C19H28Cl2N4O3 — CID 119793048

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride
SMILESCOCC1CN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CCO1.Cl.Cl
InChIInChI=1S/C19H26N4O3.2ClH/c1-25-13-17-12-23(7-8-26-17)19(24)18(20)9-16-11-22(14-21-16)10-15-5-3-2-4-6-15;;/h2-6,11,14,17-18H,7-10,12-13,20H2,1H3;2*1H/t17?,18-;;/m0../s1
InChIKeyIYKFGRLQNSOZIR-GUBHWBGLSA-N
MW431.36 g/mol
LogP1.52
Rot. Bonds7

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride (PubChem CID 119793048) has the molecular formula C19H28Cl2N4O3 and a molecular weight of 431.36 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride
PubChem CID119793048
Molecular FormulaC19H28Cl2N4O3
Molecular Weight431.36 g/mol
Exact Mass430.15
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride
SMILESCOCC1CN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CCO1.Cl.Cl
InChIInChI=1S/C19H26N4O3.2ClH/c1-25-13-17-12-23(7-8-26-17)19(24)18(20)9-16-11-22(14-21-16)10-15-5-3-2-4-6-15;;/h2-6,11,14,17-18H,7-10,12-13,20H2,1H3;2*1H/t17?,18-;;/m0../s1
InChIKeyIYKFGRLQNSOZIR-GUBHWBGLSA-N
XLogP1.52
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119671990
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CID 119703068
(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-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride
CID 119826656
(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-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride
CID 119803732
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-(oxolan-2-ylmethyl)propanamide
CID 119750560
4-[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-1-cyclopropylpiperazin-2-one
CID 119788597
N-[[(2S)-4-[(2R)-2-amino-3-phenylpropanoyl]morpholin-2-yl]methyl]acetamide
CID 124610150
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride
CID 119728584
(2S)-2-amino-1-[(2S)-2-(methoxymethyl)morpholin-4-yl]-4-methylpentan-1-one
CID 124721809
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride
CID 119687948

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride (CID 119793048) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride is COCC1CN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CCO1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride?
The InChIKey is IYKFGRLQNSOZIR-GUBHWBGLSA-N. The full InChI is InChI=1S/C19H26N4O3.2ClH/c1-25-13-17-12-23(7-8-26-17)19(24)18(20)9-16-11-22(14-21-16)10-15-5-3-2-4-6-15;;/h2-6,11,14,17-18H,7-10,12-13,20H2,1H3;2*1H/t17?,18-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride has a molecular weight of 431.36 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119793048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).