N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

C20H33N3O2+2 — CID 8773231

IUPACN-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+](C[C@H]2CCCCO2)CC1
InChIInChI=1S/C20H31N3O2/c1-2-17-7-3-4-9-19(17)21-20(24)16-23-12-10-22(11-13-23)15-18-8-5-6-14-25-18/h3-4,7,9,18H,2,5-6,8,10-16H2,1H3,(H,21,24)/p+2/t18-/m1/s1
InChIKeyLXGMDLHMCQFXER-GOSISDBHSA-P
MW347.50 g/mol
LogP-0.46
Rot. Bonds6

About N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide

N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8773231) has the molecular formula C20H33N3O2+2 and a molecular weight of 347.50 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8773231
Molecular FormulaC20H33N3O2+2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC NameN-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+](C[C@H]2CCCCO2)CC1
InChIInChI=1S/C20H31N3O2/c1-2-17-7-3-4-9-19(17)21-20(24)16-23-12-10-22(11-13-23)15-18-8-5-6-14-25-18/h3-4,7,9,18H,2,5-6,8,10-16H2,1H3,(H,21,24)/p+2/t18-/m1/s1
InChIKeyLXGMDLHMCQFXER-GOSISDBHSA-P
XLogP-0.46
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9218376
2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773169
N-(2,6-dichlorophenyl)-2-[4-[[(2R)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9396214
N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773219
1-(2-ethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 3764609
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 11933131
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
(2R)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943835
N-(2-ethylphenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8596337
N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795485
N-[2-(chloromethyl)phenyl]-3-(oxan-2-yl)propanamide
CID 114298345
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436533

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8773231) is N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is CCc1ccccc1NC(=O)C[NH+]1CC[NH+](C[C@H]2CCCCO2)CC1.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is LXGMDLHMCQFXER-GOSISDBHSA-P. The full InChI is InChI=1S/C20H31N3O2/c1-2-17-7-3-4-9-19(17)21-20(24)16-23-12-10-22(11-13-23)15-18-8-5-6-14-25-18/h3-4,7,9,18H,2,5-6,8,10-16H2,1H3,(H,21,24)/p+2/t18-/m1/s1.
What are the key properties of N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 347.50 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8773231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).