4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide

C29H30N3O+ — CID 46931640

IUPAC4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide
SMILESCc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1C/C=C/c1ccccc1
InChIInChI=1S/C29H29N3O/c1-24-31(20-11-14-25-12-5-2-6-13-25)22-23-32(24)21-19-29(28(30)33,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-18,22-23H,19-21H2,1H3,(H-,30,33)/p+1/b14-11+
InChIKeyUZKDEFCGNHUTNE-SDNWHVSQSA-O
MW436.58 g/mol
LogP4.66
Rot. Bonds9

About 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide

4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide (PubChem CID 46931640) has the molecular formula C29H30N3O+ and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide.

Molecular Properties

Compound Name4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide
PubChem CID46931640
Molecular FormulaC29H30N3O+
Molecular Weight436.58 g/mol
Exact Mass436.24
IUPAC Name4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide
SMILESCc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1C/C=C/c1ccccc1
InChIInChI=1S/C29H29N3O/c1-24-31(20-11-14-25-12-5-2-6-13-25)22-23-32(24)21-19-29(28(30)33,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-18,22-23H,19-21H2,1H3,(H-,30,33)/p+1/b14-11+
InChIKeyUZKDEFCGNHUTNE-SDNWHVSQSA-O
XLogP4.66
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-dithiophen-2-ylbutanamide
CID 46931873
4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide;hydrobromide
CID 74221652
4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide;phosphoric acid
CID 66846935
2,2-diphenylhexanamide;hydrochloride
CID 142429226
2-(4-methylphenyl)-2-phenylhexanamide;hydrochloride
CID 142429224
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
4-[3-[(4-bromophenyl)methyl]-2-methyl-4,5-dihydroimidazol-3-ium-1-yl]-2,2-diphenylbutanamide bromide
CID 10008218
2-(3-benzyl-2-methylimidazol-3-ium-1-yl)ethyl 2-hydroxy-2,2-bis(3-methylphenyl)acetate
CID 57452772
(4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide
CID 3026428
1-[1-(3-phenylprop-2-enyl)pyrrol-2-yl]ethanone
CID 79107239
2-chloro-1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium
CID 101166091
ethyl carbamate;stilbene
CID 175156091

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide?
The IUPAC name of 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide (CID 46931640) is 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide.
What is the SMILES notation for 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide?
The canonical SMILES for 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide is Cc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1C/C=C/c1ccccc1.
What is the InChIKey of 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide?
The InChIKey is UZKDEFCGNHUTNE-SDNWHVSQSA-O. The full InChI is InChI=1S/C29H29N3O/c1-24-31(20-11-14-25-12-5-2-6-13-25)22-23-32(24)21-19-29(28(30)33,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-18,22-23H,19-21H2,1H3,(H-,30,33)/p+1/b14-11+.
What are the key properties of 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide?
4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide has a molecular weight of 436.58 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-[(E)-3-phenylprop-2-enyl]imidazol-3-ium-1-yl]-2,2-diphenylbutanamide is sourced from PubChem (CID 46931640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).