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

C22H32N4O3+2 — CID 8795448

IUPACN-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+](CC(=O)N[C@@H](C)c2ccco2)CC1
InChIInChI=1S/C22H30N4O3/c1-3-18-7-4-5-8-19(18)24-22(28)16-26-12-10-25(11-13-26)15-21(27)23-17(2)20-9-6-14-29-20/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,23,27)(H,24,28)/p+2/t17-/m0/s1
InChIKeyVZSPQBZTASQPFU-KRWDZBQOSA-P
MW400.52 g/mol
LogP-0.56
Rot. Bonds8

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

N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8795448) has the molecular formula C22H32N4O3+2 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8795448
Molecular FormulaC22H32N4O3+2
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC NameN-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+](CC(=O)N[C@@H](C)c2ccco2)CC1
InChIInChI=1S/C22H30N4O3/c1-3-18-7-4-5-8-19(18)24-22(28)16-26-12-10-25(11-13-26)15-21(27)23-17(2)20-9-6-14-29-20/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,23,27)(H,24,28)/p+2/t17-/m0/s1
InChIKeyVZSPQBZTASQPFU-KRWDZBQOSA-P
XLogP-0.56
TPSA80.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8596471
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-ethylphenyl)-2-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773219
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 8597391
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-[[2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8596337
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436533
N-(2-ethylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773213
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689744
N-[(1R)-1-(furan-2-yl)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692168
N-(2-ethylphenyl)-2-[4-[[(2R)-oxan-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8773231

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (CID 8795448) is N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is CCc1ccccc1NC(=O)C[NH+]1CC[NH+](CC(=O)N[C@@H](C)c2ccco2)CC1.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is VZSPQBZTASQPFU-KRWDZBQOSA-P. The full InChI is InChI=1S/C22H30N4O3/c1-3-18-7-4-5-8-19(18)24-22(28)16-26-12-10-25(11-13-26)15-21(27)23-17(2)20-9-6-14-29-20/h4-9,14,17H,3,10-13,15-16H2,1-2H3,(H,23,27)(H,24,28)/p+2/t17-/m0/s1.
What are the key properties of N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 400.52 g/mol, XLogP of -0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8795448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).