N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide

C18H17Cl2NO — CID 19066418

IUPACN-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide
SMILESC=CC(CN(C)C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO/c1-3-13(15-9-10-16(19)17(20)11-15)12-21(2)18(22)14-7-5-4-6-8-14/h3-11,13H,1,12H2,2H3
InChIKeyYXNGVTZMWRGCST-UHFFFAOYSA-N
MW334.25 g/mol
LogP5.04
Rot. Bonds5

About N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide

N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide (PubChem CID 19066418) has the molecular formula C18H17Cl2NO and a molecular weight of 334.25 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide
PubChem CID19066418
Molecular FormulaC18H17Cl2NO
Molecular Weight334.25 g/mol
Exact Mass333.07
IUPAC NameN-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide
SMILESC=CC(CN(C)C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO/c1-3-13(15-9-10-16(19)17(20)11-15)12-21(2)18(22)14-7-5-4-6-8-14/h3-11,13H,1,12H2,2H3
InChIKeyYXNGVTZMWRGCST-UHFFFAOYSA-N
XLogP5.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.25
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide (CID 19066418) is N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide is C=CC(CN(C)C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide?
The InChIKey is YXNGVTZMWRGCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO/c1-3-13(15-9-10-16(19)17(20)11-15)12-21(2)18(22)14-7-5-4-6-8-14/h3-11,13H,1,12H2,2H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide?
N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide has a molecular weight of 334.25 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide is sourced from PubChem (CID 19066418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).