cyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium

C22H27Cl2N2O+ — CID 11640044

IUPACcyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium
SMILESC[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCCCC1
InChIInChI=1S/C22H26Cl2N2O/c1-26(2,19-6-4-3-5-7-19)15-16-8-11-18(12-9-16)25-22(27)17-10-13-20(23)21(24)14-17/h8-14,19H,3-7,15H2,1-2H3/p+1
InChIKeyQTXGQZHSSQGLLW-UHFFFAOYSA-O
MW406.38 g/mol
LogP6.15
Rot. Bonds5

About cyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium

cyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium (PubChem CID 11640044) has the molecular formula C22H27Cl2N2O+ and a molecular weight of 406.38 g/mol. Its IUPAC name is cyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium.

Molecular Properties

Compound Namecyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium
PubChem CID11640044
Molecular FormulaC22H27Cl2N2O+
Molecular Weight406.38 g/mol
Exact Mass405.15
IUPAC Namecyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium
SMILESC[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCCCC1
InChIInChI=1S/C22H26Cl2N2O/c1-26(2,19-6-4-3-5-7-19)15-16-8-11-18(12-9-16)25-22(27)17-10-13-20(23)21(24)14-17/h8-14,19H,3-7,15H2,1-2H3/p+1
InChIKeyQTXGQZHSSQGLLW-UHFFFAOYSA-O
XLogP6.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-Chlorophenyl)-3-(4-ethylanilino)-1-propanone
CID 2060430
N-[1-(4-Amino-phenyl)-2-pyrrolidin-1-yl-ethyl]-2-(3,4-dichloro-phenyl)-N-methyl-acetamide
CID 10431434
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
4-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 471639
3,4-dichloro-N-phenylbenzamide
CID 504156
3',4,4'-Trichlorobenzanilide
CID 306483
4-Chlorobenzanilide
CID 346669
4-chloro-N-(4-methylphenyl)benzamide
CID 346691
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide
CID 146018272
1-(3-Chlorophenyl)-4-(3,4-dichlorobenzoyl)piperazine
CID 1070143
N-{(Z)-4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-benzamide
CID 9887463

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium?
The IUPAC name of cyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium (CID 11640044) is cyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium.
What is the SMILES notation for cyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium?
The canonical SMILES for cyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium is C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium?
The InChIKey is QTXGQZHSSQGLLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26Cl2N2O/c1-26(2,19-6-4-3-5-7-19)15-16-8-11-18(12-9-16)25-22(27)17-10-13-20(23)21(24)14-17/h8-14,19H,3-7,15H2,1-2H3/p+1.
What are the key properties of cyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium?
cyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium has a molecular weight of 406.38 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 11640044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).