(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride

C23H30Cl2N4O2 — CID 119695642

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride
SMILESCc1ccccc1OCCN(C)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl
InChIInChI=1S/C23H28N4O2.2ClH/c1-18-8-6-7-11-22(18)29-13-12-26(2)23(28)21(24)14-20-16-27(17-25-20)15-19-9-4-3-5-10-19;;/h3-11,16-17,21H,12-15,24H2,1-2H3;2*1H/t21-;;/m0../s1
InChIKeyHIHIPBFTGAULNA-FGJQBABTSA-N
MW465.43 g/mol
LogP3.49
Rot. Bonds9

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride (PubChem CID 119695642) has the molecular formula C23H30Cl2N4O2 and a molecular weight of 465.43 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride
PubChem CID119695642
Molecular FormulaC23H30Cl2N4O2
Molecular Weight465.43 g/mol
Exact Mass464.17
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride
SMILESCc1ccccc1OCCN(C)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl
InChIInChI=1S/C23H28N4O2.2ClH/c1-18-8-6-7-11-22(18)29-13-12-26(2)23(28)21(24)14-20-16-27(17-25-20)15-19-9-4-3-5-10-19;;/h3-11,16-17,21H,12-15,24H2,1-2H3;2*1H/t21-;;/m0../s1
InChIKeyHIHIPBFTGAULNA-FGJQBABTSA-N
XLogP3.49
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride
CID 119739113
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride
CID 119681900
2-amino-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 54869692
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3,5-dimethylphenyl)-N-methylpropanamide
CID 119943430
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-ethyl-N-(2-phenylethyl)propanamide
CID 119736341
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 119729874
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride
CID 119814556
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]propanamide;dihydrochloride
CID 119726698
2-amino-N-methyl-N-[2-(2-methylphenoxy)ethyl]pentanamide
CID 54869691
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]propanamide;dihydrochloride
CID 119784456
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide;dihydrochloride
CID 119756909

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride (CID 119695642) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride is Cc1ccccc1OCCN(C)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-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride?
The InChIKey is HIHIPBFTGAULNA-FGJQBABTSA-N. The full InChI is InChI=1S/C23H28N4O2.2ClH/c1-18-8-6-7-11-22(18)29-13-12-26(2)23(28)21(24)14-20-16-27(17-25-20)15-19-9-4-3-5-10-19;;/h3-11,16-17,21H,12-15,24H2,1-2H3;2*1H/t21-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride has a molecular weight of 465.43 g/mol, XLogP of 3.49, 9 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-[2-(2-methylphenoxy)ethyl]propanamide;dihydrochloride is sourced from PubChem (CID 119695642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).