N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide

C11H13ClN2O — CID 170488130

IUPACN-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccncc1Cl
InChIInChI=1S/C11H13ClN2O/c1-9(15)14-6-3-2-4-10-5-7-13-8-11(10)12/h2,4-5,7-8H,3,6H2,1H3,(H,14,15)
InChIKeyCMZAAIQFAPAFTN-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.27
Rot. Bonds4

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

N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide (PubChem CID 170488130) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide
PubChem CID170488130
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC NameN-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccncc1Cl
InChIInChI=1S/C11H13ClN2O/c1-9(15)14-6-3-2-4-10-5-7-13-8-11(10)12/h2,4-5,7-8H,3,6H2,1H3,(H,14,15)
InChIKeyCMZAAIQFAPAFTN-UHFFFAOYSA-N
XLogP2.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.27
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

tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate
CID 170489916
N-[4-(2,3,5-trichlorophenyl)but-3-enyl]acetamide
CID 170488463
N-[4-(2-fluoro-3-methyl-4-pyridinyl)but-3-enyl]acetamide
CID 170489742
N-[4-(6-chloropyridazin-3-yl)but-3-enyl]acetamide
CID 170489699
N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide
CID 170489725
N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-enyl]acetamide
CID 170488049
N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide
CID 170488494
N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide
CID 170488718
N-[4-(2-ethenylphenyl)but-3-enyl]acetamide
CID 170488202
N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide
CID 170489798
N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide
CID 170488539
N-(4-quinolin-8-ylbut-3-enyl)acetamide
CID 170488863

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide (CID 170488130) is N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccncc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide?
The InChIKey is CMZAAIQFAPAFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-9(15)14-6-3-2-4-10-5-7-13-8-11(10)12/h2,4-5,7-8H,3,6H2,1H3,(H,14,15).
What are the key properties of N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide?
N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide has a molecular weight of 224.69 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).