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

C22H28Cl2N4O — CID 119681900

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride
SMILESCc1ccc(CN(C)C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1.Cl.Cl
InChIInChI=1S/C22H26N4O.2ClH/c1-17-8-10-19(11-9-17)13-25(2)22(27)21(23)12-20-15-26(16-24-20)14-18-6-4-3-5-7-18;;/h3-11,15-16,21H,12-14,23H2,1-2H3;2*1H/t21-;;/m0../s1
InChIKeyYLRMBYBEFBWLIK-FGJQBABTSA-N
MW435.40 g/mol
LogP3.61
Rot. Bonds7

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

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride (PubChem CID 119681900) has the molecular formula C22H28Cl2N4O and a molecular weight of 435.40 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride
PubChem CID119681900
Molecular FormulaC22H28Cl2N4O
Molecular Weight435.40 g/mol
Exact Mass434.16
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride
SMILESCc1ccc(CN(C)C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1.Cl.Cl
InChIInChI=1S/C22H26N4O.2ClH/c1-17-8-10-19(11-9-17)13-25(2)22(27)21(23)12-20-15-26(16-24-20)14-18-6-4-3-5-7-18;;/h3-11,15-16,21H,12-14,23H2,1-2H3;2*1H/t21-;;/m0../s1
InChIKeyYLRMBYBEFBWLIK-FGJQBABTSA-N
XLogP3.61
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(3,5-dimethylphenyl)-N-methylpropanamide
CID 119943430
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CID 119818696
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N,N-bis(prop-2-enyl)propanamide
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(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-(2-phenylethyl)propanamide
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(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride
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(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide;trihydrochloride
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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)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride (CID 119681900) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride is Cc1ccc(CN(C)C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride?
The InChIKey is YLRMBYBEFBWLIK-FGJQBABTSA-N. The full InChI is InChI=1S/C22H26N4O.2ClH/c1-17-8-10-19(11-9-17)13-25(2)22(27)21(23)12-20-15-26(16-24-20)14-18-6-4-3-5-7-18;;/h3-11,15-16,21H,12-14,23H2,1-2H3;2*1H/t21-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride has a molecular weight of 435.40 g/mol, XLogP of 3.61, 7 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)-N-methyl-N-[(4-methylphenyl)methyl]propanamide;dihydrochloride is sourced from PubChem (CID 119681900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).