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

C21H21N3O — CID 46207139

IUPAC(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H21N3O/c22-20(13-19-14-23-15-24-19)21(25)12-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-11,14-15,20H,12-13,22H2,(H,23,24)/b7-6+/t20-/m0/s1
InChIKeyOXUCIUZQKBTFOK-YJJPMGAVSA-N
MW331.42 g/mol
LogP3.26
Rot. Bonds7

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

(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one (PubChem CID 46207139) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
PubChem CID46207139
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H21N3O/c22-20(13-19-14-23-15-24-19)21(25)12-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-11,14-15,20H,12-13,22H2,(H,23,24)/b7-6+/t20-/m0/s1
InChIKeyOXUCIUZQKBTFOK-YJJPMGAVSA-N
XLogP3.26
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
CID 129207964
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 70890355
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid
CID 174909825
(3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride
CID 90664294
(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
(3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 44582650
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one
CID 122459100
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
CID 18657563

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one?
The IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one (CID 46207139) is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one.
What is the SMILES notation for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one?
The canonical SMILES for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one is N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one?
The InChIKey is OXUCIUZQKBTFOK-YJJPMGAVSA-N. The full InChI is InChI=1S/C21H21N3O/c22-20(13-19-14-23-15-24-19)21(25)12-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-11,14-15,20H,12-13,22H2,(H,23,24)/b7-6+/t20-/m0/s1.
What are the key properties of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one?
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one has a molecular weight of 331.42 g/mol, XLogP of 3.26, 7 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-[(E)-2-phenylethenyl]phenyl]butan-2-one is sourced from PubChem (CID 46207139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).