2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide

C27H24N4O2 — CID 2983769

IUPAC2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(C=C(C#N)c3nc4cc(C)c(C)cc4[nH]3)cc2)cc1
InChIInChI=1S/C27H24N4O2/c1-17-4-8-22(9-5-17)29-26(32)16-33-23-10-6-20(7-11-23)14-21(15-28)27-30-24-12-18(2)19(3)13-25(24)31-27/h4-14H,16H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyIHCFCIHSIAFVDX-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.57
Rot. Bonds6

About 2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 2983769) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID2983769
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc(C=C(C#N)c3nc4cc(C)c(C)cc4[nH]3)cc2)cc1
InChIInChI=1S/C27H24N4O2/c1-17-4-8-22(9-5-17)29-26(32)16-33-23-10-6-20(7-11-23)14-21(15-28)27-30-24-12-18(2)19(3)13-25(24)31-27/h4-14H,16H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyIHCFCIHSIAFVDX-UHFFFAOYSA-N
XLogP5.57
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126397816
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 83476511
2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 6071484
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
2-[4-[(E)-2-cyano-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 135602702
2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126397362
2-[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxy-6-iodophenoxy]-N-(4-methylphenyl)acetamide
CID 126377100
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 83476110
2-[4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]-N-phenylacetamide
CID 21375367
(Z)-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126192558
2-[4-[(E)-2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 6303573
2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 3963933

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 2983769) is 2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(C=C(C#N)c3nc4cc(C)c(C)cc4[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is IHCFCIHSIAFVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-17-4-8-22(9-5-17)29-26(32)16-33-23-10-6-20(7-11-23)14-21(15-28)27-30-24-12-18(2)19(3)13-25(24)31-27/h4-14H,16H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 436.52 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyano-2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2983769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).