N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide

C22H27ClN3O3+ — CID 9020657

IUPACN-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(OCC(=O)N2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)cc1C
InChIInChI=1S/C22H26ClN3O3/c1-16-7-8-18(13-17(16)2)29-15-22(28)26-11-9-25(10-12-26)14-21(27)24-20-6-4-3-5-19(20)23/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,27)/p+1
InChIKeyGIEJPEDFYQFBCG-UHFFFAOYSA-O
MW416.93 g/mol
LogP1.70
Rot. Bonds6

About N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9020657) has the molecular formula C22H27ClN3O3+ and a molecular weight of 416.93 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9020657
Molecular FormulaC22H27ClN3O3+
Molecular Weight416.93 g/mol
Exact Mass416.17
IUPAC NameN-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(OCC(=O)N2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)cc1C
InChIInChI=1S/C22H26ClN3O3/c1-16-7-8-18(13-17(16)2)29-15-22(28)26-11-9-25(10-12-26)14-21(27)24-20-6-4-3-5-19(20)23/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,27)/p+1
InChIKeyGIEJPEDFYQFBCG-UHFFFAOYSA-O
XLogP1.70
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022276
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 17498493
1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 108535820
N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9020805
N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
CID 9020781
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022344
N-(2-chlorophenyl)-2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]acetamide
CID 9020660
N-(2-methoxyethyl)-2-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-ium-1-yl]acetamide
CID 8541523
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8704659
2-(4-chlorophenoxy)-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108554325
2-[4-(3,4-dimethylbenzoyl)piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022256

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide (CID 9020657) is N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide is Cc1ccc(OCC(=O)N2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)cc1C.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is GIEJPEDFYQFBCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26ClN3O3/c1-16-7-8-18(13-17(16)2)29-15-22(28)26-11-9-25(10-12-26)14-21(27)24-20-6-4-3-5-19(20)23/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,27)/p+1.
What are the key properties of N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 416.93 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9020657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).