N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

C21H26Cl2N3O2+ — CID 8587776

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)NCCc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C21H25Cl2N3O2/c1-28-19-6-4-18(5-7-19)26-12-10-25(11-13-26)15-21(27)24-9-8-16-2-3-17(22)14-20(16)23/h2-7,14H,8-13,15H2,1H3,(H,24,27)/p+1
InChIKeyVKHDBVRPMRFHNI-UHFFFAOYSA-O
MW423.36 g/mol
LogP2.07
Rot. Bonds7

About N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8587776) has the molecular formula C21H26Cl2N3O2+ and a molecular weight of 423.36 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8587776
Molecular FormulaC21H26Cl2N3O2+
Molecular Weight423.36 g/mol
Exact Mass422.14
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)NCCc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C21H25Cl2N3O2/c1-28-19-6-4-18(5-7-19)26-12-10-25(11-13-26)15-21(27)24-9-8-16-2-3-17(22)14-20(16)23/h2-7,14H,8-13,15H2,1H3,(H,24,27)/p+1
InChIKeyVKHDBVRPMRFHNI-UHFFFAOYSA-O
XLogP2.07
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2655419
N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587427
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 8591792
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587311
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587029
1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-methoxyphenyl)urea
CID 108991031
N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8530398
2-[2-(2,4-dichlorophenyl)ethylamino]-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 109005315
2-(2,4-dichlorophenoxy)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]acetamide
CID 42266468
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7106994
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 8528366
N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 91047147

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8587776) is N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is COc1ccc(N2CC[NH+](CC(=O)NCCc3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is VKHDBVRPMRFHNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25Cl2N3O2/c1-28-19-6-4-18(5-7-19)26-12-10-25(11-13-26)15-21(27)24-9-8-16-2-3-17(22)14-20(16)23/h2-7,14H,8-13,15H2,1H3,(H,24,27)/p+1.
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 423.36 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8587776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).