N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide

C25H37N3O3+2 — CID 8744648

IUPACN-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCCOc1ccc(OCC[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C25H35N3O3/c1-4-17-30-22-8-10-23(11-9-22)31-18-16-27-12-14-28(15-13-27)19-24(29)26-25-20(2)6-5-7-21(25)3/h5-11H,4,12-19H2,1-3H3,(H,26,29)/p+2
InChIKeyVSPCEULYECWTQR-UHFFFAOYSA-P
MW427.59 g/mol
LogP0.89
Rot. Bonds10

About N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8744648) has the molecular formula C25H37N3O3+2 and a molecular weight of 427.59 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8744648
Molecular FormulaC25H37N3O3+2
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCCOc1ccc(OCC[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1
InChIInChI=1S/C25H35N3O3/c1-4-17-30-22-8-10-23(11-9-22)31-18-16-27-12-14-28(15-13-27)19-24(29)26-25-20(2)6-5-7-21(25)3/h5-11H,4,12-19H2,1-3H3,(H,26,29)/p+2
InChIKeyVSPCEULYECWTQR-UHFFFAOYSA-P
XLogP0.89
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917394
N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9259161
N-(2-ethylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773213
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259409
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide
CID 8917672
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9260208
N-(2,6-dimethylphenyl)-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9217416
N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917691
N-[2-(2-methylphenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8549729

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide (CID 8744648) is N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide is CCCOc1ccc(OCC[NH+]2CC[NH+](CC(=O)Nc3c(C)cccc3C)CC2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is VSPCEULYECWTQR-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H35N3O3/c1-4-17-30-22-8-10-23(11-9-22)31-18-16-27-12-14-28(15-13-27)19-24(29)26-25-20(2)6-5-7-21(25)3/h5-11H,4,12-19H2,1-3H3,(H,26,29)/p+2.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 427.59 g/mol, XLogP of 0.89, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8744648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).