N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide

C14H16N2O — CID 170488699

IUPACN-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(C#N)c(C)c1
InChIInChI=1S/C14H16N2O/c1-11-9-13(6-7-14(11)10-15)5-3-4-8-16-12(2)17/h3,5-7,9H,4,8H2,1-2H3,(H,16,17)
InChIKeyGSHCSMQRPZVNOZ-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.41
Rot. Bonds4

About N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide

N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide (PubChem CID 170488699) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide
PubChem CID170488699
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC NameN-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(C#N)c(C)c1
InChIInChI=1S/C14H16N2O/c1-11-9-13(6-7-14(11)10-15)5-3-4-8-16-12(2)17/h3,5-7,9H,4,8H2,1-2H3,(H,16,17)
InChIKeyGSHCSMQRPZVNOZ-UHFFFAOYSA-N
XLogP2.41
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide (CID 170488699) is N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccc(C#N)c(C)c1.
What is the InChIKey of N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide?
The InChIKey is GSHCSMQRPZVNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-11-9-13(6-7-14(11)10-15)5-3-4-8-16-12(2)17/h3,5-7,9H,4,8H2,1-2H3,(H,16,17).
What are the key properties of N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide?
N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide has a molecular weight of 228.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).