N-[4-(3-cyanophenyl)but-3-enyl]acetamide

C13H14N2O — CID 170488372

IUPACN-[4-(3-cyanophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cccc(C#N)c1
InChIInChI=1S/C13H14N2O/c1-11(16)15-8-3-2-5-12-6-4-7-13(9-12)10-14/h2,4-7,9H,3,8H2,1H3,(H,15,16)
InChIKeyRTGQEKDZILCGEK-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.10
Rot. Bonds4

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

N-[4-(3-cyanophenyl)but-3-enyl]acetamide (PubChem CID 170488372) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)but-3-enyl]acetamide
PubChem CID170488372
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC NameN-[4-(3-cyanophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cccc(C#N)c1
InChIInChI=1S/C13H14N2O/c1-11(16)15-8-3-2-5-12-6-4-7-13(9-12)10-14/h2,4-7,9H,3,8H2,1H3,(H,15,16)
InChIKeyRTGQEKDZILCGEK-UHFFFAOYSA-N
XLogP2.10
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.10
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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Related Compounds

N-[4-(3-methylphenyl)but-3-enyl]acetamide
CID 170488073
S-[4-(3-cyanophenyl)but-3-enyl] ethanethioate
CID 170479813
N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
CID 170488674
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-enyl]carbamate
CID 170491949
N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide
CID 170488699
N-[4-(3-propan-2-ylphenyl)but-3-enyl]acetamide
CID 170488487
N-[4-[3-(bromomethyl)phenyl]but-3-enyl]acetamide
CID 170489715
N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide
CID 170488654
N-[4-(4-cyano-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170489069
3-but-1-enylbenzonitrile
CID 66844628
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide
CID 170488645

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(3-cyanophenyl)but-3-enyl]acetamide (CID 170488372) is N-[4-(3-cyanophenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(3-cyanophenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1cccc(C#N)c1.
What is the InChIKey of N-[4-(3-cyanophenyl)but-3-enyl]acetamide?
The InChIKey is RTGQEKDZILCGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-11(16)15-8-3-2-5-12-6-4-7-13(9-12)10-14/h2,4-7,9H,3,8H2,1H3,(H,15,16).
What are the key properties of N-[4-(3-cyanophenyl)but-3-enyl]acetamide?
N-[4-(3-cyanophenyl)but-3-enyl]acetamide has a molecular weight of 214.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).