(3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride

C13H17Cl6N3O — CID 90664294

IUPAC(3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2N3O.4ClH/c14-10-2-1-8(3-11(10)15)4-13(19)12(16)5-9-6-17-7-18-9;;;;/h1-3,6-7,12H,4-5,16H2,(H,17,18);4*1H/t12-;;;;/m0..../s1
InChIKeySTMDLDQYBHIIKU-KCOFNFEMSA-N
MW444.02 g/mol
LogP4.09
Rot. Bonds5

About (3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride

(3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride (PubChem CID 90664294) has the molecular formula C13H17Cl6N3O and a molecular weight of 444.02 g/mol. Its IUPAC name is (3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride
PubChem CID90664294
Molecular FormulaC13H17Cl6N3O
Molecular Weight444.02 g/mol
Exact Mass440.95
IUPAC Name(3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2N3O.4ClH/c14-10-2-1-8(3-11(10)15)4-13(19)12(16)5-9-6-17-7-18-9;;;;/h1-3,6-7,12H,4-5,16H2,(H,17,18);4*1H/t12-;;;;/m0..../s1
InChIKeySTMDLDQYBHIIKU-KCOFNFEMSA-N
XLogP4.09
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.02
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 44582650
(3R)-3-amino-4-(1H-imidazol-5-yl)-1-phenylbutan-2-one
CID 22803161
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-phenylphenyl)phenyl]butan-2-one
CID 70890206
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 70890355
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
CID 46207139
(3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one
CID 46207111
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride
CID 44582648
3-amino-1-(3,4-dichlorophenyl)pentan-2-one
CID 116583907
(4-chlorophenyl)methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104894908
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
CID 517335
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride?
The IUPAC name of (3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride (CID 90664294) is (3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride.
What is the SMILES notation for (3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride?
The canonical SMILES for (3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride is Cl.Cl.Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride?
The InChIKey is STMDLDQYBHIIKU-KCOFNFEMSA-N. The full InChI is InChI=1S/C13H13Cl2N3O.4ClH/c14-10-2-1-8(3-11(10)15)4-13(19)12(16)5-9-6-17-7-18-9;;;;/h1-3,6-7,12H,4-5,16H2,(H,17,18);4*1H/t12-;;;;/m0..../s1.
What are the key properties of (3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride?
(3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride has a molecular weight of 444.02 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride is sourced from PubChem (CID 90664294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).