N-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide

C32H43Cl2N2O+ — CID 67627097

IUPACN-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide
SMILESCN(CC(CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1
InChIInChI=1S/C32H43Cl2N2O/c1-35(31(37)22-25-8-4-2-5-9-25)24-27(26-12-13-29(33)30(34)23-26)14-18-36-19-15-32(16-20-36,17-21-36)28-10-6-3-7-11-28/h2,4-5,8-9,12-13,23,27-28H,3,6-7,10-11,14-22,24H2,1H3/q+1
InChIKeyOULUDFATEAFXCK-UHFFFAOYSA-N
MW542.62 g/mol
LogP7.75
Rot. Bonds9

About N-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide

N-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide (PubChem CID 67627097) has the molecular formula C32H43Cl2N2O+ and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide
PubChem CID67627097
Molecular FormulaC32H43Cl2N2O+
Molecular Weight542.62 g/mol
Exact Mass541.27
IUPAC NameN-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide
SMILESCN(CC(CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1
InChIInChI=1S/C32H43Cl2N2O/c1-35(31(37)22-25-8-4-2-5-9-25)24-27(26-12-13-29(33)30(34)23-26)14-18-36-19-15-32(16-20-36,17-21-36)28-10-6-3-7-11-28/h2,4-5,8-9,12-13,23,27-28H,3,6-7,10-11,14-22,24H2,1H3/q+1
InChIKeyOULUDFATEAFXCK-UHFFFAOYSA-N
XLogP7.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dichlorophenyl)-4-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
CID 19705319
N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride
CID 70181188
N-[4-[4-[benzoyl(cyclohexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113868
2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride
CID 139618789
N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide
CID 22137536
[1-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]imidazol-2-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;methanesulfonate
CID 22613797
N-[4-[1-(4-acetylanilino)piperidin-1-ium-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;hydrochloride
CID 67706711
bis(N-[2-(3,4-dichlorophenyl)-4-(4-phenylpyridin-1-ium-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide);dichloride;hydrate
CID 139705675
N-[4-[4-[benzoyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113639
2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide
CID 54299123
4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 87699560
4-[1-[4-[(3-benzyl-2-methylsulfanylimidazole-4-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 87699951

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide?
The IUPAC name of N-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide (CID 67627097) is N-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for N-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide?
The canonical SMILES for N-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide is CN(CC(CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1.
What is the InChIKey of N-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide?
The InChIKey is OULUDFATEAFXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43Cl2N2O/c1-35(31(37)22-25-8-4-2-5-9-25)24-27(26-12-13-29(33)30(34)23-26)14-18-36-19-15-32(16-20-36,17-21-36)28-10-6-3-7-11-28/h2,4-5,8-9,12-13,23,27-28H,3,6-7,10-11,14-22,24H2,1H3/q+1.
What are the key properties of N-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide?
N-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide has a molecular weight of 542.62 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 67627097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).