2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide

C22H38N4O2+2 — CID 8917672

IUPAC2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide
SMILESCCCCCCNC(=O)C[NH+]1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C22H36N4O2/c1-4-5-6-7-11-23-20(27)16-25-12-14-26(15-13-25)17-21(28)24-22-18(2)9-8-10-19(22)3/h8-10H,4-7,11-17H2,1-3H3,(H,23,27)(H,24,28)/p+2
InChIKeyITGVYQJXOBVCNM-UHFFFAOYSA-P
MW390.57 g/mol
LogP-0.28
Rot. Bonds10

About 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide

2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide (PubChem CID 8917672) has the molecular formula C22H38N4O2+2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide.

Molecular Properties

Compound Name2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide
PubChem CID8917672
Molecular FormulaC22H38N4O2+2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide
SMILESCCCCCCNC(=O)C[NH+]1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1
InChIInChI=1S/C22H36N4O2/c1-4-5-6-7-11-23-20(27)16-25-12-14-26(15-13-25)17-21(28)24-22-18(2)9-8-10-19(22)3/h8-10H,4-7,11-17H2,1-3H3,(H,23,27)(H,24,28)/p+2
InChIKeyITGVYQJXOBVCNM-UHFFFAOYSA-P
XLogP-0.28
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
CID 8691027
N-(2,6-dimethylphenyl)-2-[(2-piperidin-1-ium-1-ylacetyl)amino]acetamide
CID 8894549
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 9435238
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744627
N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582982
N-(2,6-dimethylphenyl)-2-[4-[2-(4-propoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744648
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
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-phenylethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8917345
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide?
The IUPAC name of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide (CID 8917672) is 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide.
What is the SMILES notation for 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide?
The canonical SMILES for 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide is CCCCCCNC(=O)C[NH+]1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1.
What is the InChIKey of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide?
The InChIKey is ITGVYQJXOBVCNM-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H36N4O2/c1-4-5-6-7-11-23-20(27)16-25-12-14-26(15-13-25)17-21(28)24-22-18(2)9-8-10-19(22)3/h8-10H,4-7,11-17H2,1-3H3,(H,23,27)(H,24,28)/p+2.
What are the key properties of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide?
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide has a molecular weight of 390.57 g/mol, XLogP of -0.28, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-hexylacetamide is sourced from PubChem (CID 8917672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).