(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide

C24H40N4O2+2 — CID 11943835

IUPAC(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)CC1
InChIInChI=1S/C24H38N4O2/c1-4-20-10-6-8-12-22(20)25-23(29)17-27-13-15-28(16-14-27)19(3)24(30)26-21-11-7-5-9-18(21)2/h6,8,10,12,18-19,21H,4-5,7,9,11,13-17H2,1-3H3,(H,25,29)(H,26,30)/p+2/t18-,19+,21+/m0/s1
InChIKeyNIJRKTVFUQBWFM-QKNQBKEWSA-P
MW416.61 g/mol
LogP0.05
Rot. Bonds7

About (2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide

(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide (PubChem CID 11943835) has the molecular formula C24H40N4O2+2 and a molecular weight of 416.61 g/mol. Its IUPAC name is (2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
PubChem CID11943835
Molecular FormulaC24H40N4O2+2
Molecular Weight416.61 g/mol
Exact Mass416.31
IUPAC Name(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)CC1
InChIInChI=1S/C24H38N4O2/c1-4-20-10-6-8-12-22(20)25-23(29)17-27-13-15-28(16-14-27)19(3)24(30)26-21-11-7-5-9-18(21)2/h6,8,10,12,18-19,21H,4-5,7,9,11,13-17H2,1-3H3,(H,25,29)(H,26,30)/p+2/t18-,19+,21+/m0/s1
InChIKeyNIJRKTVFUQBWFM-QKNQBKEWSA-P
XLogP0.05
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 ≤ 50.05
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
(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-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 11933131
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
(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435308
(2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9170643
2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773169
N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8773231
N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773219
N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795485
2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9436621
2-[4-[(2-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 9442923

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide (CID 11943835) is (2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide is CCc1ccccc1NC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)CC1.
What is the InChIKey of (2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The InChIKey is NIJRKTVFUQBWFM-QKNQBKEWSA-P. The full InChI is InChI=1S/C24H38N4O2/c1-4-20-10-6-8-12-22(20)25-23(29)17-27-13-15-28(16-14-27)19(3)24(30)26-21-11-7-5-9-18(21)2/h6,8,10,12,18-19,21H,4-5,7,9,11,13-17H2,1-3H3,(H,25,29)(H,26,30)/p+2/t18-,19+,21+/m0/s1.
What are the key properties of (2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide has a molecular weight of 416.61 g/mol, XLogP of 0.05, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 11943835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).