2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide

C23H38N4O2+2 — CID 8744449

IUPAC2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)N[C@H]2CCCC[C@H]2C)CC1
InChIInChI=1S/C23H36N4O2/c1-17-7-4-5-10-20(17)24-21(28)15-26-11-13-27(14-12-26)16-22(29)25-23-18(2)8-6-9-19(23)3/h6,8-9,17,20H,4-5,7,10-16H2,1-3H3,(H,24,28)(H,25,29)/p+2/t17-,20+/m1/s1
InChIKeyWLNCJZXQWZPXJE-XLIONFOSSA-P
MW402.58 g/mol
LogP-0.28
Rot. Bonds6

About 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide

2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide (PubChem CID 8744449) has the molecular formula C23H38N4O2+2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
PubChem CID8744449
Molecular FormulaC23H38N4O2+2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)N[C@H]2CCCC[C@H]2C)CC1
InChIInChI=1S/C23H36N4O2/c1-17-7-4-5-10-20(17)24-21(28)15-26-11-13-27(14-12-26)16-22(29)25-23-18(2)8-6-9-19(23)3/h6,8-9,17,20H,4-5,7,10-16H2,1-3H3,(H,24,28)(H,25,29)/p+2/t17-,20+/m1/s1
InChIKeyWLNCJZXQWZPXJE-XLIONFOSSA-P
XLogP-0.28
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943813
2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 9442923
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8691283
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S,2S)-2-methylcyclohexyl]amino]propanamide
CID 11924348
2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917573
2-[4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917575
N-cyclopentyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9118004
N-[(1S,2R)-2-methylcyclohexyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519842
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
N-(2,6-dimethylphenyl)-2-[(2-piperidin-1-ium-1-ylacetyl)amino]acetamide
CID 8894549
N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9021482

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide (CID 8744449) is 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide is Cc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)N[C@H]2CCCC[C@H]2C)CC1.
What is the InChIKey of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is WLNCJZXQWZPXJE-XLIONFOSSA-P. The full InChI is InChI=1S/C23H36N4O2/c1-17-7-4-5-10-20(17)24-21(28)15-26-11-13-27(14-12-26)16-22(29)25-23-18(2)8-6-9-19(23)3/h6,8-9,17,20H,4-5,7,10-16H2,1-3H3,(H,24,28)(H,25,29)/p+2/t17-,20+/m1/s1.
What are the key properties of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 402.58 g/mol, XLogP of -0.28, 6 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-[(1S,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 8744449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).