N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

C21H27ClN3O2+ — CID 8587311

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H26ClN3O2/c1-16(17-3-5-18(22)6-4-17)23-21(26)15-24-11-13-25(14-12-24)19-7-9-20(27-2)10-8-19/h3-10,16H,11-15H2,1-2H3,(H,23,26)/p+1/t16-/m0/s1
InChIKeyJWCDNLIMBGUZGB-INIZCTEOSA-O
MW388.92 g/mol
LogP1.93
Rot. Bonds6

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

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8587311) has the molecular formula C21H27ClN3O2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8587311
Molecular FormulaC21H27ClN3O2+
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(N2CC[NH+](CC(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H26ClN3O2/c1-16(17-3-5-18(22)6-4-17)23-21(26)15-24-11-13-25(14-12-24)19-7-9-20(27-2)10-8-19/h3-10,16H,11-15H2,1-2H3,(H,23,26)/p+1/t16-/m0/s1
InChIKeyJWCDNLIMBGUZGB-INIZCTEOSA-O
XLogP1.93
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 51.93
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-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542425
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 8592298
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
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704017
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704045
N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587776
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680171
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8743426
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7106994
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130606
2-(4-chlorophenoxy)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 132658442

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8587311) is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is COc1ccc(N2CC[NH+](CC(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is JWCDNLIMBGUZGB-INIZCTEOSA-O. The full InChI is InChI=1S/C21H26ClN3O2/c1-16(17-3-5-18(22)6-4-17)23-21(26)15-24-11-13-25(14-12-24)19-7-9-20(27-2)10-8-19/h3-10,16H,11-15H2,1-2H3,(H,23,26)/p+1/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 388.92 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8587311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).