4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide

C28H27N3O3 — CID 118712541

IUPAC4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide
SMILESCOc1cc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc(OC)c1
InChIInChI=1S/C28H27N3O3/c1-33-25-16-22(17-26(18-25)34-2)9-8-21-10-12-24(13-11-21)28(32)30-19-27(31-15-14-29-20-31)23-6-4-3-5-7-23/h3-18,20,27H,19H2,1-2H3,(H,30,32)/b9-8+
InChIKeyZMOAYVPFKZSDGH-CMDGGOBGSA-N
MW453.54 g/mol
LogP5.09
Rot. Bonds9

About 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide

4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide (PubChem CID 118712541) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide
PubChem CID118712541
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide
SMILESCOc1cc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc(OC)c1
InChIInChI=1S/C28H27N3O3/c1-33-25-16-22(17-26(18-25)34-2)9-8-21-10-12-24(13-11-21)28(32)30-19-27(31-15-14-29-20-31)23-6-4-3-5-7-23/h3-18,20,27H,19H2,1-2H3,(H,30,32)/b9-8+
InChIKeyZMOAYVPFKZSDGH-CMDGGOBGSA-N
XLogP5.09
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-((Z)-1-(((3-(1H-Imidazol-1-YL)propyl)amino)carbonyl)-2-(4-methoxyphenyl)ethenyl)-4-methylbenzamide
CID 2874948
Azole, 9
CID 11704652
Azole, 11
CID 53348140
N-(3-Imidazol-1-yl-propyl)-3,5-dimethoxy-benzamide
CID 4098737
3,4,5-triethoxy-N-[3-(1H-imidazol-1-yl)propyl]benzamide
CID 2932988
N-[4-(1H-imidazol-1-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 5301742
N-[1-(4-imidazol-1-ylphenyl)ethyl]-3,5-dimethoxy-4-methylbenzamide
CID 4789127
2-[1-(3,5-dimethoxybenzyl)-3-oxopiperazin-2-yl]-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
CID 16191960
N-[(1Z)-1-(3,4-dimethoxyphenyl)-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 16427200
3-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naphthalen-2-yloxymethyl]-N-methyl-benzamide
CID 44390123
3-[6-(2-Dimethylamino-1-imidazol-1-yl-propyl)-naphthalen-2-yloxymethyl]-benzamide
CID 44390206
N-(2-imidazol-1-yl-2-phenylethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzamide
CID 118712540

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide?
The IUPAC name of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide (CID 118712541) is 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide.
What is the SMILES notation for 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide?
The canonical SMILES for 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide is COc1cc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc(OC)c1.
What is the InChIKey of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide?
The InChIKey is ZMOAYVPFKZSDGH-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-33-25-16-22(17-26(18-25)34-2)9-8-21-10-12-24(13-11-21)28(32)30-19-27(31-15-14-29-20-31)23-6-4-3-5-7-23/h3-18,20,27H,19H2,1-2H3,(H,30,32)/b9-8+.
What are the key properties of 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide?
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide has a molecular weight of 453.54 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide is sourced from PubChem (CID 118712541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).