(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride

C19H28Cl2N4O2 — CID 119814556

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride
SMILESCN(CC1CCOC1)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl
InChIInChI=1S/C19H26N4O2.2ClH/c1-22(10-16-7-8-25-13-16)19(24)18(20)9-17-12-23(14-21-17)11-15-5-3-2-4-6-15;;/h2-6,12,14,16,18H,7-11,13,20H2,1H3;2*1H/t16?,18-;;/m0../s1
InChIKeyLKUVTFQCXJAKFB-SBDWOMBCSA-N
MW415.37 g/mol
LogP2.14
Rot. Bonds7

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride (PubChem CID 119814556) has the molecular formula C19H28Cl2N4O2 and a molecular weight of 415.37 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride
PubChem CID119814556
Molecular FormulaC19H28Cl2N4O2
Molecular Weight415.37 g/mol
Exact Mass414.16
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride
SMILESCN(CC1CCOC1)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl
InChIInChI=1S/C19H26N4O2.2ClH/c1-22(10-16-7-8-25-13-16)19(24)18(20)9-17-12-23(14-21-17)11-15-5-3-2-4-6-15;;/h2-6,12,14,16,18H,7-11,13,20H2,1H3;2*1H/t16?,18-;;/m0../s1
InChIKeyLKUVTFQCXJAKFB-SBDWOMBCSA-N
XLogP2.14
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride
CID 119681900
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-(oxolan-2-ylmethyl)propanamide
CID 119750560
2-amino-N-methyl-N-(oxan-4-ylmethyl)-3-phenylpropanamide
CID 53409102
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride
CID 119739113
3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-methylamino]-N,2-dimethylpropanamide
CID 119818696
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride
CID 119695642
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide
CID 119943430
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-(2-phenylethyl)propanamide
CID 119736341
(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)-N-(2-cyclohexylethyl)propanamide;dihydrochloride
CID 119725748
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N,N-bis(prop-2-enyl)propanamide
CID 120607749
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(oxolan-2-yl)ethyl]propanamide;dihydrochloride
CID 119728584

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride (CID 119814556) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride is CN(CC1CCOC1)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride?
The InChIKey is LKUVTFQCXJAKFB-SBDWOMBCSA-N. The full InChI is InChI=1S/C19H26N4O2.2ClH/c1-22(10-16-7-8-25-13-16)19(24)18(20)9-17-12-23(14-21-17)11-15-5-3-2-4-6-15;;/h2-6,12,14,16,18H,7-11,13,20H2,1H3;2*1H/t16?,18-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride has a molecular weight of 415.37 g/mol, XLogP of 2.14, 7 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)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride is sourced from PubChem (CID 119814556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).