N-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide

C18H16Cl2N3O+ — CID 8854765

IUPACN-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
SMILESC=Cn1c[n+](CC(=O)NCc2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C18H15Cl2N3O/c1-2-22-12-23(17-6-4-3-5-16(17)22)11-18(24)21-10-13-7-8-14(19)9-15(13)20/h2-9,12H,1,10-11H2/p+1
InChIKeyBTGGYGYVLGQXKW-UHFFFAOYSA-O
MW361.25 g/mol
LogP3.65
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide

N-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide (PubChem CID 8854765) has the molecular formula C18H16Cl2N3O+ and a molecular weight of 361.25 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
PubChem CID8854765
Molecular FormulaC18H16Cl2N3O+
Molecular Weight361.25 g/mol
Exact Mass360.07
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
SMILESC=Cn1c[n+](CC(=O)NCc2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C18H15Cl2N3O/c1-2-22-12-23(17-6-4-3-5-16(17)22)11-18(24)21-10-13-7-8-14(19)9-15(13)20/h2-9,12H,1,10-11H2/p+1
InChIKeyBTGGYGYVLGQXKW-UHFFFAOYSA-O
XLogP3.65
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2,4,6-trichlorophenyl)acetamide
CID 8856117
N-[(2,4-dichlorophenyl)methyl]-2-iodoacetamide
CID 70030657
1-[2-(2,4-dichlorophenoxy)ethyl]-3-ethenylbenzimidazol-1-ium
CID 8855117
N-benzyl-2-[(2,4-dichlorophenyl)methylamino]acetamide
CID 60647537
N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2707328
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984592
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657
N-[(2,4-dichlorophenyl)methyl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyacetamide
CID 7670318
3-amino-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 115154234
N-[(2,4-dichlorophenyl)methyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 9403656
N-[(4-chlorophenyl)methyl]-2-(2,4-dichlorophenyl)acetamide
CID 1226021
N-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]propanamide
CID 1293138

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide (CID 8854765) is N-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide is C=Cn1c[n+](CC(=O)NCc2ccc(Cl)cc2Cl)c2ccccc21.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide?
The InChIKey is BTGGYGYVLGQXKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15Cl2N3O/c1-2-22-12-23(17-6-4-3-5-16(17)22)11-18(24)21-10-13-7-8-14(19)9-15(13)20/h2-9,12H,1,10-11H2/p+1.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide?
N-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide has a molecular weight of 361.25 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide is sourced from PubChem (CID 8854765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).