(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride

C14H19Cl2N3O — CID 44582569

IUPAC(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride
SMILESCc1ccc(CC(=O)[C@@H](N)Cc2cnc[nH]2)cc1.Cl.Cl
InChIInChI=1S/C14H17N3O.2ClH/c1-10-2-4-11(5-3-10)6-14(18)13(15)7-12-8-16-9-17-12;;/h2-5,8-9,13H,6-7,15H2,1H3,(H,16,17);2*1H/t13-;;/m0../s1
InChIKeyTUHSQIKFHKTCBE-GXKRWWSZSA-N
MW316.23 g/mol
LogP2.24
Rot. Bonds5

About (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride

(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride (PubChem CID 44582569) has the molecular formula C14H19Cl2N3O and a molecular weight of 316.23 g/mol. Its IUPAC name is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride
PubChem CID44582569
Molecular FormulaC14H19Cl2N3O
Molecular Weight316.23 g/mol
Exact Mass315.09
IUPAC Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride
SMILESCc1ccc(CC(=O)[C@@H](N)Cc2cnc[nH]2)cc1.Cl.Cl
InChIInChI=1S/C14H17N3O.2ClH/c1-10-2-4-11(5-3-10)6-14(18)13(15)7-12-8-16-9-17-12;;/h2-5,8-9,13H,6-7,15H2,1H3,(H,16,17);2*1H/t13-;;/m0../s1
InChIKeyTUHSQIKFHKTCBE-GXKRWWSZSA-N
XLogP2.24
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride?
The IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride (CID 44582569) is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride.
What is the SMILES notation for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride?
The canonical SMILES for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride is Cc1ccc(CC(=O)[C@@H](N)Cc2cnc[nH]2)cc1.Cl.Cl.
What is the InChIKey of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride?
The InChIKey is TUHSQIKFHKTCBE-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H17N3O.2ClH/c1-10-2-4-11(5-3-10)6-14(18)13(15)7-12-8-16-9-17-12;;/h2-5,8-9,13H,6-7,15H2,1H3,(H,16,17);2*1H/t13-;;/m0../s1.
What are the key properties of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride?
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride has a molecular weight of 316.23 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)butan-2-one;dihydrochloride is sourced from PubChem (CID 44582569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).