N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide

C23H33N3O2+2 — CID 8549729

IUPACN-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccccc1CCNC(=O)C[NH+]1CC[NH+](CCOc2ccccc2)CC1
InChIInChI=1S/C23H31N3O2/c1-20-7-5-6-8-21(20)11-12-24-23(27)19-26-15-13-25(14-16-26)17-18-28-22-9-3-2-4-10-22/h2-10H,11-19H2,1H3,(H,24,27)/p+2
InChIKeyKKMCVKLATLVSKP-UHFFFAOYSA-P
MW383.54 g/mol
LogP-0.48
Rot. Bonds9

About N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide

N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8549729) has the molecular formula C23H33N3O2+2 and a molecular weight of 383.54 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
PubChem CID8549729
Molecular FormulaC23H33N3O2+2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC NameN-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccccc1CCNC(=O)C[NH+]1CC[NH+](CCOc2ccccc2)CC1
InChIInChI=1S/C23H31N3O2/c1-20-7-5-6-8-21(20)11-12-24-23(27)19-26-15-13-25(14-16-26)17-18-28-22-9-3-2-4-10-22/h2-10H,11-19H2,1H3,(H,24,27)/p+2
InChIKeyKKMCVKLATLVSKP-UHFFFAOYSA-P
XLogP-0.48
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8549823
N-(2-ethylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773213
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8694727
N-(2-benzylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259983
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-phenoxybutanoate
CID 8578548
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8692672
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259409
N-(1-adamantylmethyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259453
N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744648
N-naphthalen-2-yl-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259816
N-[2-(1H-indol-3-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8596498
N-(cyclohexylcarbamoyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259448

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide (CID 8549729) is N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide is Cc1ccccc1CCNC(=O)C[NH+]1CC[NH+](CCOc2ccccc2)CC1.
What is the InChIKey of N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is KKMCVKLATLVSKP-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H31N3O2/c1-20-7-5-6-8-21(20)11-12-24-23(27)19-26-15-13-25(14-16-26)17-18-28-22-9-3-2-4-10-22/h2-10H,11-19H2,1H3,(H,24,27)/p+2.
What are the key properties of N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide?
N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 383.54 g/mol, XLogP of -0.48, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8549729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).