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

C22H23N3O — CID 129207964

IUPAC(3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H23N3O/c1-23-21(14-20-15-24-16-25-20)22(26)13-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17/h2-12,15-16,21,23H,13-14H2,1H3,(H,24,25)/b8-7+/t21-/m0/s1
InChIKeyADFJKWFCLWLHPX-CQQBXOTJSA-N
MW345.45 g/mol
LogP3.52
Rot. Bonds8

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

(3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one (PubChem CID 129207964) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
PubChem CID129207964
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H23N3O/c1-23-21(14-20-15-24-16-25-20)22(26)13-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17/h2-12,15-16,21,23H,13-14H2,1H3,(H,24,25)/b8-7+/t21-/m0/s1
InChIKeyADFJKWFCLWLHPX-CQQBXOTJSA-N
XLogP3.52
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
CID 46207139
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
(3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 89070857
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-phenylphenyl)phenyl]butan-2-one
CID 70890206
(3R)-3-amino-4-(1H-imidazol-5-yl)-1-phenylbutan-2-one
CID 22803161
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
(3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 129208407
(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 68601582
2-amino-3-(1H-indol-3-yl)propanoic acid;3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid
CID 131964058
(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22798985
(2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide
CID 59697828

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one?
The IUPAC name of (3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one (CID 129207964) is (3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one.
What is the SMILES notation for (3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one?
The canonical SMILES for (3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one is CN[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of (3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one?
The InChIKey is ADFJKWFCLWLHPX-CQQBXOTJSA-N. The full InChI is InChI=1S/C22H23N3O/c1-23-21(14-20-15-24-16-25-20)22(26)13-19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17/h2-12,15-16,21,23H,13-14H2,1H3,(H,24,25)/b8-7+/t21-/m0/s1.
What are the key properties of (3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one?
(3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one has a molecular weight of 345.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1H-imidazol-5-yl)-3-(methylamino)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one is sourced from PubChem (CID 129207964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).