2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

C26H22N4O3 — CID 3154208

IUPAC2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H22N4O3/c1-17-7-3-4-8-20(17)28-25(31)16-33-23-12-11-18(14-24(23)32-2)13-19(15-27)26-29-21-9-5-6-10-22(21)30-26/h3-14H,16H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyXVAKBFGFQSCBJZ-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.96
Rot. Bonds7

About 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 3154208) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
PubChem CID3154208
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H22N4O3/c1-17-7-3-4-8-20(17)28-25(31)16-33-23-12-11-18(14-24(23)32-2)13-19(15-27)26-29-21-9-5-6-10-22(21)30-26/h3-14H,16H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyXVAKBFGFQSCBJZ-UHFFFAOYSA-N
XLogP4.96
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
CID 6237634
2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 6071484
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 5290548
2-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-tert-butylacetamide;hydrochloride
CID 17324429
methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6142592
2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 6303573
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 135602708
(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 50872133
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5286531
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]-N-(3-nitrophenyl)acetamide
CID 71950538
(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 21231282

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 3154208) is 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is XVAKBFGFQSCBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-17-7-3-4-8-20(17)28-25(31)16-33-23-12-11-18(14-24(23)32-2)13-19(15-27)26-29-21-9-5-6-10-22(21)30-26/h3-14H,16H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 438.49 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 3154208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).