2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride

C32H38Cl4N2O2 — CID 139618789

IUPAC2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride
SMILESCOC(c1ccccc1)N1CCC(CCC(CN(C)C(=O)Cc2cccc(Cl)c2)c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C32H37Cl3N2O2.ClH/c1-36(31(38)20-24-7-6-10-28(33)19-24)22-27(26-13-14-29(34)30(35)21-26)12-11-23-15-17-37(18-16-23)32(39-2)25-8-4-3-5-9-25;/h3-10,13-14,19,21,23,27,32H,11-12,15-18,20,22H2,1-2H3;1H
InChIKeyFXNGODCVHISHPO-UHFFFAOYSA-N
MW624.48 g/mol
LogP8.69
Rot. Bonds11

About 2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride

2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride (PubChem CID 139618789) has the molecular formula C32H38Cl4N2O2 and a molecular weight of 624.48 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride
PubChem CID139618789
Molecular FormulaC32H38Cl4N2O2
Molecular Weight624.48 g/mol
Exact Mass622.17
IUPAC Name2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride
SMILESCOC(c1ccccc1)N1CCC(CCC(CN(C)C(=O)Cc2cccc(Cl)c2)c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIInChI=1S/C32H37Cl3N2O2.ClH/c1-36(31(38)20-24-7-6-10-28(33)19-24)22-27(26-13-14-29(34)30(35)21-26)12-11-23-15-17-37(18-16-23)32(39-2)25-8-4-3-5-9-25;/h3-10,13-14,19,21,23,27,32H,11-12,15-18,20,22H2,1-2H3;1H
InChIKeyFXNGODCVHISHPO-UHFFFAOYSA-N
XLogP8.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.48
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide
CID 54299123
N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride
CID 70181188
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)-4-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
CID 19705319
N-[(3-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 112792374
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-[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-[4-(3-methoxyphenyl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 19029117
N-[2-(3,4-dichlorophenyl)-4-(oxan-2-yloxy)butyl]-N-methylbenzamide
CID 22137536
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
2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane
CID 160603620

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride (CID 139618789) is 2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride is COC(c1ccccc1)N1CCC(CCC(CN(C)C(=O)Cc2cccc(Cl)c2)c2ccc(Cl)c(Cl)c2)CC1.Cl.
What is the InChIKey of 2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride?
The InChIKey is FXNGODCVHISHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl3N2O2.ClH/c1-36(31(38)20-24-7-6-10-28(33)19-24)22-27(26-13-14-29(34)30(35)21-26)12-11-23-15-17-37(18-16-23)32(39-2)25-8-4-3-5-9-25;/h3-10,13-14,19,21,23,27,32H,11-12,15-18,20,22H2,1-2H3;1H.
What are the key properties of 2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride?
2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride has a molecular weight of 624.48 g/mol, XLogP of 8.69, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[2-(3,4-dichlorophenyl)-4-[1-[methoxy(phenyl)methyl]piperidin-4-yl]butyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 139618789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).