N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride

C12H12Cl3N3O — CID 44722018

IUPACN-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride
SMILESC[n+]1ccn(CC(=O)Nc2ccc(Cl)c(Cl)c2)c1.[Cl-]
InChIInChI=1S/C12H11Cl2N3O.ClH/c1-16-4-5-17(8-16)7-12(18)15-9-2-3-10(13)11(14)6-9;/h2-6,8H,7H2,1H3;1H
InChIKeyKLWMPFCFNORGLA-UHFFFAOYSA-N
MW320.61 g/mol
LogP-0.74
Rot. Bonds3

About N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride

N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride (PubChem CID 44722018) has the molecular formula C12H12Cl3N3O and a molecular weight of 320.61 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride
PubChem CID44722018
Molecular FormulaC12H12Cl3N3O
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC NameN-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride
SMILESC[n+]1ccn(CC(=O)Nc2ccc(Cl)c(Cl)c2)c1.[Cl-]
InChIInChI=1S/C12H11Cl2N3O.ClH/c1-16-4-5-17(8-16)7-12(18)15-9-2-3-10(13)11(14)6-9;/h2-6,8H,7H2,1H3;1H
InChIKeyKLWMPFCFNORGLA-UHFFFAOYSA-N
XLogP-0.74
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 5-0.74
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

N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride
CID 18552056
N-(3,4-dichlorophenyl)-2-(5-methylpyrazol-1-yl)acetamide
CID 19522722
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
N-(3,4-dichlorophenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 19526409
[2-(3,4-dichloroanilino)-2-oxoethyl]carbamic acid
CID 71381636
N-(3,4-dichlorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 2697918
N-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide
CID 138505465
(3R)-5-(3,4-dichloroanilino)-3-ethyl-3-methyl-5-oxopentanoic acid
CID 8852326
3,3-dichloro-N-(3,4-dichlorophenyl)propanamide
CID 67062966
N-(3,4-dichlorophenyl)-2-(2-hydroxyethylamino)acetamide
CID 82358474
N'-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)propanediamide
CID 108954400
2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 110184146

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride?
The IUPAC name of N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride (CID 44722018) is N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride is C[n+]1ccn(CC(=O)Nc2ccc(Cl)c(Cl)c2)c1.[Cl-].
What is the InChIKey of N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride?
The InChIKey is KLWMPFCFNORGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O.ClH/c1-16-4-5-17(8-16)7-12(18)15-9-2-3-10(13)11(14)6-9;/h2-6,8H,7H2,1H3;1H.
What are the key properties of N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride?
N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride has a molecular weight of 320.61 g/mol, XLogP of -0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride is sourced from PubChem (CID 44722018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).