2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide

C22H30ClN3O2+2 — CID 9260199

IUPAC2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CC[NH+](CCOc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C22H28ClN3O2/c1-18(19-5-3-2-4-6-19)24-22(27)17-26-13-11-25(12-14-26)15-16-28-21-9-7-20(23)8-10-21/h2-10,18H,11-17H2,1H3,(H,24,27)/p+2/t18-/m0/s1
InChIKeyMTLBWQFFCSVPAS-SFHVURJKSA-P
MW403.95 g/mol
LogP0.38
Rot. Bonds8

About 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide

2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 9260199) has the molecular formula C22H30ClN3O2+2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID9260199
Molecular FormulaC22H30ClN3O2+2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CC[NH+](CCOc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C22H28ClN3O2/c1-18(19-5-3-2-4-6-19)24-22(27)17-26-13-11-25(12-14-26)15-16-28-21-9-7-20(23)8-10-21/h2-10,18H,11-17H2,1H3,(H,24,27)/p+2/t18-/m0/s1
InChIKeyMTLBWQFFCSVPAS-SFHVURJKSA-P
XLogP0.38
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259647
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9260208
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9260155
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 9260284
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8743426
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9262117
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587311
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542425
2-(4-benzoylphenoxy)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 7948812
N-[2-oxo-2-(1-phenylethylamino)ethyl]-3-phenoxypropanamide
CID 112992328
(2R)-2-(4-chlorophenoxy)-N-[(1R)-1-phenylethyl]propanamide
CID 2094690
N-(2-ethylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773213

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide (CID 9260199) is 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)C[NH+]1CC[NH+](CCOc2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is MTLBWQFFCSVPAS-SFHVURJKSA-P. The full InChI is InChI=1S/C22H28ClN3O2/c1-18(19-5-3-2-4-6-19)24-22(27)17-26-13-11-25(12-14-26)15-16-28-21-9-7-20(23)8-10-21/h2-10,18H,11-17H2,1H3,(H,24,27)/p+2/t18-/m0/s1.
What are the key properties of 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 403.95 g/mol, XLogP of 0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 9260199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).