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

C35H43Cl2N2O2+ — CID 19705319

IUPACN-[2-(3,4-dichlorophenyl)-4-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
SMILESCC(C)Oc1cccc(CC(=O)N(C)CC(CC[N+]23CCC(c4ccccc4)(CC2)CC3)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C35H43Cl2N2O2/c1-26(2)41-31-11-7-8-27(22-31)23-34(40)38(3)25-29(28-12-13-32(36)33(37)24-28)14-18-39-19-15-35(16-20-39,17-21-39)30-9-5-4-6-10-30/h4-13,22,24,26,29H,14-21,23,25H2,1-3H3/q+1
InChIKeyKNHGRTXKIQTMPP-UHFFFAOYSA-N
MW594.65 g/mol
LogP7.91
Rot. Bonds11

About 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

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 (PubChem CID 19705319) has the molecular formula C35H43Cl2N2O2+ and a molecular weight of 594.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
PubChem CID19705319
Molecular FormulaC35H43Cl2N2O2+
Molecular Weight594.65 g/mol
Exact Mass593.27
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
SMILESCC(C)Oc1cccc(CC(=O)N(C)CC(CC[N+]23CCC(c4ccccc4)(CC2)CC3)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C35H43Cl2N2O2/c1-26(2)41-31-11-7-8-27(22-31)23-34(40)38(3)25-29(28-12-13-32(36)33(37)24-28)14-18-39-19-15-35(16-20-39,17-21-39)30-9-5-4-6-10-30/h4-13,22,24,26,29H,14-21,23,25H2,1-3H3/q+1
InChIKeyKNHGRTXKIQTMPP-UHFFFAOYSA-N
XLogP7.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-cyclohexyl-1-azoniabicyclo[2.2.2]octan-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-2-phenylacetamide
CID 67627097
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-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
CID 15434908
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
CID 19366929
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
CID 67760047
N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride
CID 70181188
2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride
CID 139618789
2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide
CID 54299123
N-[2-[2-(4-acetamido-4-phenylpiperidin-1-yl)ethyl-methylamino]-2-(3,4-dichlorophenyl)ethyl]-N-methyl-2-phenylacetamide;dihydrochloride
CID 19692454
3-(3,4-dichlorophenyl)-5-hydroxy-N-[(3-methoxyphenyl)methyl]-N-methylpentanamide
CID 19029342
2-(3-propan-2-yloxyphenyl)acetyl chloride
CID 18333440
phenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate
CID 5481737

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1cccc(CC(=O)N(C)CC(CC[N+]23CCC(c4ccccc4)(CC2)CC3)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 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?
The InChIKey is KNHGRTXKIQTMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43Cl2N2O2/c1-26(2)41-31-11-7-8-27(22-31)23-34(40)38(3)25-29(28-12-13-32(36)33(37)24-28)14-18-39-19-15-35(16-20-39,17-21-39)30-9-5-4-6-10-30/h4-13,22,24,26,29H,14-21,23,25H2,1-3H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 594.65 g/mol, XLogP of 7.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19705319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).