2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium

C23H27Cl2N2O+ — CID 11633080

IUPAC2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium
SMILESC[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CC2CCC1C2
InChIInChI=1S/C23H26Cl2N2O/c1-27(2,22-12-16-3-6-17(22)11-16)14-15-4-8-19(9-5-15)26-23(28)18-7-10-20(24)21(25)13-18/h4-5,7-10,13,16-17,22H,3,6,11-12,14H2,1-2H3/p+1
InChIKeyUSMUDLPXXBPJQV-UHFFFAOYSA-O
MW418.39 g/mol
LogP6.01
Rot. Bonds5

About 2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium

2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium (PubChem CID 11633080) has the molecular formula C23H27Cl2N2O+ and a molecular weight of 418.39 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium
PubChem CID11633080
Molecular FormulaC23H27Cl2N2O+
Molecular Weight418.39 g/mol
Exact Mass417.15
IUPAC Name2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium
SMILESC[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CC2CCC1C2
InChIInChI=1S/C23H26Cl2N2O/c1-27(2,22-12-16-3-6-17(22)11-16)14-15-4-8-19(9-5-15)26-23(28)18-7-10-20(24)21(25)13-18/h4-5,7-10,13,16-17,22H,3,6,11-12,14H2,1-2H3/p+1
InChIKeyUSMUDLPXXBPJQV-UHFFFAOYSA-O
XLogP6.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.39
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium
CID 25267029
[4-[(3-chloro-4-methylbenzoyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium iodide
CID 118914131
3,4-dichloro-N-[4-(methylaminomethyl)phenyl]benzamide
CID 71019742
3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide
CID 91546809
N-[4-(tert-butylamino)phenyl]-3,4-dichlorobenzamide
CID 112984878
3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride
CID 25269154
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
3,4-dichloro-N-[4-[cyclopropyl(methylsulfonyl)amino]phenyl]benzamide
CID 113094370
cyclohexyl-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium chloride
CID 25269862
[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium
CID 118928864
CID 91243232
CID 91243232
N-[4-[(4-bromobenzoyl)amino]phenyl]-3,4-dichlorobenzamide
CID 21211970

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium (CID 11633080) is 2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium is C[N+](C)(Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium?
The InChIKey is USMUDLPXXBPJQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26Cl2N2O/c1-27(2,22-12-16-3-6-17(22)11-16)14-15-4-8-19(9-5-15)26-23(28)18-7-10-20(24)21(25)13-18/h4-5,7-10,13,16-17,22H,3,6,11-12,14H2,1-2H3/p+1.
What are the key properties of 2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium?
2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium has a molecular weight of 418.39 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 11633080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).