N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide

C23H30ClN3O4 — CID 35885849

IUPACN-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)NCCOc3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C23H30ClN3O4/c1-29-21-8-3-18(15-22(21)30-2)16-26-10-12-27(13-11-26)17-23(28)25-9-14-31-20-6-4-19(24)5-7-20/h3-8,15H,9-14,16-17H2,1-2H3,(H,25,28)
InChIKeyLJKJDTIVFATXTH-UHFFFAOYSA-N
MW447.96 g/mol
LogP2.67
Rot. Bonds10

About N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide

N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 35885849) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID35885849
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(CN2CCN(CC(=O)NCCOc3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C23H30ClN3O4/c1-29-21-8-3-18(15-22(21)30-2)16-26-10-12-27(13-11-26)17-23(28)25-9-14-31-20-6-4-19(24)5-7-20/h3-8,15H,9-14,16-17H2,1-2H3,(H,25,28)
InChIKeyLJKJDTIVFATXTH-UHFFFAOYSA-N
XLogP2.67
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8721119
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46650400
N-(2,5-dichlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33073942
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 31001529
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 37112241
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 5206655
2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 34932750
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 8721137
N-(3,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130053
N-(3,5-dimethoxyphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33074129
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 8871885

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide (CID 35885849) is N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide is COc1ccc(CN2CCN(CC(=O)NCCOc3ccc(Cl)cc3)CC2)cc1OC.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is LJKJDTIVFATXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-29-21-8-3-18(15-22(21)30-2)16-26-10-12-27(13-11-26)17-23(28)25-9-14-31-20-6-4-19(24)5-7-20/h3-8,15H,9-14,16-17H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide?
N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 447.96 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 35885849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).