N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

C23H40N4O2+2 — CID 8795485

IUPACN-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+](CC(=O)N[C@@H](C)CCC(C)C)CC1
InChIInChI=1S/C23H38N4O2/c1-5-20-8-6-7-9-21(20)25-23(29)17-27-14-12-26(13-15-27)16-22(28)24-19(4)11-10-18(2)3/h6-9,18-19H,5,10-17H2,1-4H3,(H,24,28)(H,25,29)/p+2/t19-/m0/s1
InChIKeyRNZOWYZSISHTEU-IBGZPJMESA-P
MW404.60 g/mol
LogP-0.09
Rot. Bonds10

About N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8795485) has the molecular formula C23H40N4O2+2 and a molecular weight of 404.60 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8795485
Molecular FormulaC23H40N4O2+2
Molecular Weight404.60 g/mol
Exact Mass404.31
IUPAC NameN-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+](CC(=O)N[C@@H](C)CCC(C)C)CC1
InChIInChI=1S/C23H38N4O2/c1-5-20-8-6-7-9-21(20)25-23(29)17-27-14-12-26(13-15-27)16-22(28)24-19(4)11-10-18(2)3/h6-9,18-19H,5,10-17H2,1-4H3,(H,24,28)(H,25,29)/p+2/t19-/m0/s1
InChIKeyRNZOWYZSISHTEU-IBGZPJMESA-P
XLogP-0.09
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8795448
N-(2-chlorophenyl)-2-[4-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8800263
N-(2-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773219
N-(2,6-dimethylphenyl)-2-[4-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8917691
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8773315
N-(2-ethylphenyl)-2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]acetamide
CID 9022182
N-(2-ethylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773213
2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773169
N-(2-ethylphenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8596337
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
(2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9170643
2-[4-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773211

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (CID 8795485) is N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is CCc1ccccc1NC(=O)C[NH+]1CC[NH+](CC(=O)N[C@@H](C)CCC(C)C)CC1.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is RNZOWYZSISHTEU-IBGZPJMESA-P. The full InChI is InChI=1S/C23H38N4O2/c1-5-20-8-6-7-9-21(20)25-23(29)17-27-14-12-26(13-15-27)16-22(28)24-19(4)11-10-18(2)3/h6-9,18-19H,5,10-17H2,1-4H3,(H,24,28)(H,25,29)/p+2/t19-/m0/s1.
What are the key properties of N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 404.60 g/mol, XLogP of -0.09, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8795485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).