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

C22H27Cl2FN4O — CID 119814605

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]propanamide;dihydrochloride
SMILESCc1ccc(C(C)NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1F.Cl.Cl
InChIInChI=1S/C22H25FN4O.2ClH/c1-15-8-9-18(10-20(15)23)16(2)26-22(28)21(24)11-19-13-27(14-25-19)12-17-6-4-3-5-7-17;;/h3-10,13-14,16,21H,11-12,24H2,1-2H3,(H,26,28);2*1H/t16?,21-;;/m0../s1
InChIKeyWDZAFYRXZMTTJR-BKCOLPKVSA-N
MW453.39 g/mol
LogP3.97
Rot. Bonds7

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

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]propanamide;dihydrochloride (PubChem CID 119814605) has the molecular formula C22H27Cl2FN4O and a molecular weight of 453.39 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]propanamide;dihydrochloride
PubChem CID119814605
Molecular FormulaC22H27Cl2FN4O
Molecular Weight453.39 g/mol
Exact Mass452.15
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]propanamide;dihydrochloride
SMILESCc1ccc(C(C)NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1F.Cl.Cl
InChIInChI=1S/C22H25FN4O.2ClH/c1-15-8-9-18(10-20(15)23)16(2)26-22(28)21(24)11-19-13-27(14-25-19)12-17-6-4-3-5-7-17;;/h3-10,13-14,16,21H,11-12,24H2,1-2H3,(H,26,28);2*1H/t16?,21-;;/m0../s1
InChIKeyWDZAFYRXZMTTJR-BKCOLPKVSA-N
XLogP3.97
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Agi-5198
CID 56645356
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CID 10207204
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbenzamide
CID 7694012
1-[2-(4-Cyano-benzylamino)-3-(3-methyl-3H-imidazol-4-YL)-propionyl]-5-naphthalen-1-YL-1,2,3,6-tetrahydro-pyridine-4-carbonitrile
CID 5288261
(3R)-3-amino-4-(3,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
CID 10238900
4-{5-[(1-Benzyl-2-oxo-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
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CID 9823857
(S)-4-((5-(((3-aminopropyl)(1-benzyl-2-oxopyrrolidin-3-yl)amino)methyl)-1H-imidazol-1-yl)methyl)benzonitrile
CID 9824630
4-{5-[(2-Oxo-1-phenyl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9885760
4-{5-[((S)-1-Benzyl-2-oxo-azepan-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9887967
4-[[5-[[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]propanamide;dihydrochloride (CID 119814605) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]propanamide;dihydrochloride is Cc1ccc(C(C)NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)cc1F.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]propanamide;dihydrochloride?
The InChIKey is WDZAFYRXZMTTJR-BKCOLPKVSA-N. The full InChI is InChI=1S/C22H25FN4O.2ClH/c1-15-8-9-18(10-20(15)23)16(2)26-22(28)21(24)11-19-13-27(14-25-19)12-17-6-4-3-5-7-17;;/h3-10,13-14,16,21H,11-12,24H2,1-2H3,(H,26,28);2*1H/t16?,21-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]propanamide;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[1-(3-fluoro-4-methylphenyl)ethyl]propanamide;dihydrochloride has a molecular weight of 453.39 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 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-[1-(3-fluoro-4-methylphenyl)ethyl]propanamide;dihydrochloride is sourced from PubChem (CID 119814605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).