2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide

C26H22N4O3 — CID 126397816

IUPAC2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc2nc(/C(C#N)=C\c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)[nH]c2c1
InChIInChI=1S/C26H22N4O3/c1-17-3-7-20(8-4-17)28-25(31)16-33-21-9-5-18(6-10-21)13-19(15-27)26-29-23-12-11-22(32-2)14-24(23)30-26/h3-14H,16H2,1-2H3,(H,28,31)(H,29,30)/b19-13-
InChIKeyWRJKFJGQQYSIJI-UYRXBGFRSA-N
MW438.49 g/mol
LogP4.96
Rot. Bonds7

About 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126397816) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126397816
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc2nc(/C(C#N)=C\c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)[nH]c2c1
InChIInChI=1S/C26H22N4O3/c1-17-3-7-20(8-4-17)28-25(31)16-33-21-9-5-18(6-10-21)13-19(15-27)26-29-23-12-11-22(32-2)14-24(23)30-26/h3-14H,16H2,1-2H3,(H,28,31)(H,29,30)/b19-13-
InChIKeyWRJKFJGQQYSIJI-UYRXBGFRSA-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-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 2983769
2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126397362
2-[2-chloro-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126395542
2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-2-iodo-6-methoxyphenoxy]-N-phenylacetamide
CID 126395821
2-[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
CID 126377100
(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395590
2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 3963933
2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 135602702
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 6071484
2-[4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]-N-phenylacetamide
CID 21375367
2-(6-methyl-1H-benzimidazol-2-yl)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 5032048

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126397816) is 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide is COc1ccc2nc(/C(C#N)=C\c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is WRJKFJGQQYSIJI-UYRXBGFRSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-17-3-7-20(8-4-17)28-25(31)16-33-21-9-5-18(6-10-21)13-19(15-27)26-29-23-12-11-22(32-2)14-24(23)30-26/h3-14H,16H2,1-2H3,(H,28,31)(H,29,30)/b19-13-.
What are the key properties of 2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-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-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126397816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).