N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide

C21H21N3O — CID 9032671

IUPACN-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1
InChIInChI=1S/C21H21N3O/c1-15(25)24-20-8-6-16(7-9-20)4-5-17-10-18(19(13-22)14-23)12-21(2,3)11-17/h4-10H,11-12H2,1-3H3,(H,24,25)/b5-4+
InChIKeyHZTXWYUWZSAMHK-SNAWJCMRSA-N
MW331.42 g/mol
LogP4.75
Rot. Bonds3

About N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide

N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide (PubChem CID 9032671) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide
PubChem CID9032671
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC NameN-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1
InChIInChI=1S/C21H21N3O/c1-15(25)24-20-8-6-16(7-9-20)4-5-17-10-18(19(13-22)14-23)12-21(2,3)11-17/h4-10H,11-12H2,1-3H3,(H,24,25)/b5-4+
InChIKeyHZTXWYUWZSAMHK-SNAWJCMRSA-N
XLogP4.75
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(E)-2-[4-(2-hydroxyethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 101240822
2-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 9032665
2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 6024327
N-[3-cyano-1-[4-[2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]anilino]-1-oxopropan-2-yl]tetradecanamide
CID 175055098
[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl] trifluoromethanesulfonate
CID 168679658
2-[5,5-dimethyl-3-[(E)-2-(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
CID 10676748
N-[4-[(1Z,4E)-5-(4-acetamidophenyl)-3-oxopenta-1,4-dienyl]phenyl]acetamide
CID 92840931
N-[4-[(E)-2-(3-cyano-4-nitrophenyl)ethenyl]phenyl]acetamide
CID 67930388
N-[4-[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]ethenyl]phenyl]acetamide
CID 140501091
N-[4-[2-(4-amino-2-cyanophenyl)ethenyl]phenyl]acetamide
CID 163975172
N-[4-[(E)-3-cyclopropyl-3-oxoprop-1-enyl]phenyl]acetamide
CID 23455779
(E)-3-(4-acetamidophenyl)-N-methylprop-2-enamide
CID 47142125

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide (CID 9032671) is N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1.
What is the InChIKey of N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide?
The InChIKey is HZTXWYUWZSAMHK-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H21N3O/c1-15(25)24-20-8-6-16(7-9-20)4-5-17-10-18(19(13-22)14-23)12-21(2,3)11-17/h4-10H,11-12H2,1-3H3,(H,24,25)/b5-4+.
What are the key properties of N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide?
N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide has a molecular weight of 331.42 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]acetamide is sourced from PubChem (CID 9032671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).