2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide

C21H28N2O — CID 17379247

IUPAC2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)C(C#N)=C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C21H28N2O/c1-15-5-7-16(8-6-15)14-23-20(24)19(13-22)17-9-11-18(12-10-17)21(2,3)4/h5-8,18H,9-12,14H2,1-4H3,(H,23,24)/b19-17-
InChIKeyPUNDPABKQNIVER-ZPHPHTNESA-N
MW324.47 g/mol
LogP4.67
Rot. Bonds3

About 2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide

2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 17379247) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide
PubChem CID17379247
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)C(C#N)=C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C21H28N2O/c1-15-5-7-16(8-6-15)14-23-20(24)19(13-22)17-9-11-18(12-10-17)21(2,3)4/h5-8,18H,9-12,14H2,1-4H3,(H,23,24)/b19-17-
InChIKeyPUNDPABKQNIVER-ZPHPHTNESA-N
XLogP4.67
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide (CID 17379247) is 2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)C(C#N)=C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of 2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is PUNDPABKQNIVER-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H28N2O/c1-15-5-7-16(8-6-15)14-23-20(24)19(13-22)17-9-11-18(12-10-17)21(2,3)4/h5-8,18H,9-12,14H2,1-4H3,(H,23,24)/b19-17-.
What are the key properties of 2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide?
2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 324.47 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexylidene)-2-cyano-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 17379247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).