N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

C24H40N4O2+2 — CID 11933131

IUPACN-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+](CC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)CC1
InChIInChI=1S/C24H38N4O2/c1-4-20-9-5-6-10-22(20)26-24(30)17-28-14-12-27(13-15-28)16-23(29)25-21-11-7-8-18(2)19(21)3/h5-6,9-10,18-19,21H,4,7-8,11-17H2,1-3H3,(H,25,29)(H,26,30)/p+2/t18-,19-,21-/m0/s1
InChIKeyQBDJJGBHPUPEBW-ZJOUEHCJSA-P
MW416.61 g/mol
LogP-0.09
Rot. Bonds7

About N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 11933131) has the molecular formula C24H40N4O2+2 and a molecular weight of 416.61 g/mol. Its IUPAC name is N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID11933131
Molecular FormulaC24H40N4O2+2
Molecular Weight416.61 g/mol
Exact Mass416.31
IUPAC NameN-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+](CC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)CC1
InChIInChI=1S/C24H38N4O2/c1-4-20-9-5-6-10-22(20)26-24(30)17-28-14-12-27(13-15-28)16-23(29)25-21-11-7-8-18(2)19(21)3/h5-6,9-10,18-19,21H,4,7-8,11-17H2,1-3H3,(H,25,29)(H,26,30)/p+2/t18-,19-,21-/m0/s1
InChIKeyQBDJJGBHPUPEBW-ZJOUEHCJSA-P
XLogP-0.09
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943835
(2R)-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11933527
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 11929378
2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773169
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11929223
N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773219
2-[4-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 11943831
N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8773231
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
N-(2-ethylphenyl)-2-[4-[(1R,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9022236
2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 9442923
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11931729

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (CID 11933131) is N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is CCc1ccccc1NC(=O)C[NH+]1CC[NH+](CC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)CC1.
What is the InChIKey of N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is QBDJJGBHPUPEBW-ZJOUEHCJSA-P. The full InChI is InChI=1S/C24H38N4O2/c1-4-20-9-5-6-10-22(20)26-24(30)17-28-14-12-27(13-15-28)16-23(29)25-21-11-7-8-18(2)19(21)3/h5-6,9-10,18-19,21H,4,7-8,11-17H2,1-3H3,(H,25,29)(H,26,30)/p+2/t18-,19-,21-/m0/s1.
What are the key properties of N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 416.61 g/mol, XLogP of -0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 11933131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).