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

C22H31N3O+2 — CID 8917345

IUPACN-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CCc2ccccc2)CC1
InChIInChI=1S/C22H29N3O/c1-18-7-6-8-19(2)22(18)23-21(26)17-25-15-13-24(14-16-25)12-11-20-9-4-3-5-10-20/h3-10H,11-17H2,1-2H3,(H,23,26)/p+2
InChIKeyCUSMOSXFJDQSSA-UHFFFAOYSA-P
MW353.51 g/mol
LogP0.27
Rot. Bonds6

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

N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8917345) has the molecular formula C22H31N3O+2 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
PubChem CID8917345
Molecular FormulaC22H31N3O+2
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CCc2ccccc2)CC1
InChIInChI=1S/C22H29N3O/c1-18-7-6-8-19(2)22(18)23-21(26)17-25-15-13-24(14-16-25)12-11-20-9-4-3-5-10-20/h3-10H,11-17H2,1-2H3,(H,23,26)/p+2
InChIKeyCUSMOSXFJDQSSA-UHFFFAOYSA-P
XLogP0.27
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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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
2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917294
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9435761
N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744648
N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 9021626
N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744737
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-(2,6-dimethylphenyl)-2-[(2-piperidin-1-ium-1-ylacetyl)amino]acetamide
CID 8894549
N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744627
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide
CID 8917672

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide (CID 8917345) is N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide is Cc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CCc2ccccc2)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is CUSMOSXFJDQSSA-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H29N3O/c1-18-7-6-8-19(2)22(18)23-21(26)17-25-15-13-24(14-16-25)12-11-20-9-4-3-5-10-20/h3-10H,11-17H2,1-2H3,(H,23,26)/p+2.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 353.51 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8917345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).