3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one

C20H21N3O — CID 70890355

IUPAC3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
SMILESCc1ccc(-c2ccc(CC(=O)C(N)Cc3cnc[nH]3)cc2)cc1
InChIInChI=1S/C20H21N3O/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)10-20(24)19(21)11-18-12-22-13-23-18/h2-9,12-13,19H,10-11,21H2,1H3,(H,22,23)
InChIKeyVKKPKYRIUZVKBY-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.07
Rot. Bonds6

About 3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one

3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one (PubChem CID 70890355) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
PubChem CID70890355
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
SMILESCc1ccc(-c2ccc(CC(=O)C(N)Cc3cnc[nH]3)cc2)cc1
InChIInChI=1S/C20H21N3O/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)10-20(24)19(21)11-18-12-22-13-23-18/h2-9,12-13,19H,10-11,21H2,1H3,(H,22,23)
InChIKeyVKKPKYRIUZVKBY-UHFFFAOYSA-N
XLogP3.07
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-phenylphenyl)phenyl]butan-2-one
CID 70890206
(3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one
CID 46207111
(3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 129208407
(3R)-3-amino-4-(1H-imidazol-5-yl)-1-phenylbutan-2-one
CID 22803161
(3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 89070857
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
CID 46207139
(3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride
CID 90664294
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfanylbutan-2-one
CID 90666277
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
(3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 44582650
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid
CID 174909825
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one?
The IUPAC name of 3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one (CID 70890355) is 3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one.
What is the SMILES notation for 3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one?
The canonical SMILES for 3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one is Cc1ccc(-c2ccc(CC(=O)C(N)Cc3cnc[nH]3)cc2)cc1.
What is the InChIKey of 3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one?
The InChIKey is VKKPKYRIUZVKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-14-2-6-16(7-3-14)17-8-4-15(5-9-17)10-20(24)19(21)11-18-12-22-13-23-18/h2-9,12-13,19H,10-11,21H2,1H3,(H,22,23).
What are the key properties of 3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one?
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one has a molecular weight of 319.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one is sourced from PubChem (CID 70890355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).