2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide

C25H36N4O2+2 — CID 8773315

IUPAC2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+](CC(=O)NC[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C25H34N4O2/c1-3-21-9-7-8-12-23(21)27-25(31)19-29-15-13-28(14-16-29)18-24(30)26-17-20(2)22-10-5-4-6-11-22/h4-12,20H,3,13-19H2,1-2H3,(H,26,30)(H,27,31)/p+2/t20-/m0/s1
InChIKeyKJTQRYDWIYUONZ-FQEVSTJZSA-P
MW424.59 g/mol
LogP-0.11
Rot. Bonds9

About 2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide

2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide (PubChem CID 8773315) has the molecular formula C25H36N4O2+2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
PubChem CID8773315
Molecular FormulaC25H36N4O2+2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
SMILESCCc1ccccc1NC(=O)C[NH+]1CC[NH+](CC(=O)NC[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C25H34N4O2/c1-3-21-9-7-8-12-23(21)27-25(31)19-29-15-13-28(14-16-29)18-24(30)26-17-20(2)22-10-5-4-6-11-22/h4-12,20H,3,13-19H2,1-2H3,(H,26,30)(H,27,31)/p+2/t20-/m0/s1
InChIKeyKJTQRYDWIYUONZ-FQEVSTJZSA-P
XLogP-0.11
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide with MolForge

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Related Compounds

2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9435372
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-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8544729
N-(2-ethylphenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8596337
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9223403
N-(2-ethylphenyl)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8773213
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-ethylphenyl)-2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]acetamide
CID 9022182
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 9258531
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8531553
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8704079

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide?
The IUPAC name of 2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide (CID 8773315) is 2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide.
What is the SMILES notation for 2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide?
The canonical SMILES for 2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide is CCc1ccccc1NC(=O)C[NH+]1CC[NH+](CC(=O)NC[C@H](C)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide?
The InChIKey is KJTQRYDWIYUONZ-FQEVSTJZSA-P. The full InChI is InChI=1S/C25H34N4O2/c1-3-21-9-7-8-12-23(21)27-25(31)19-29-15-13-28(14-16-29)18-24(30)26-17-20(2)22-10-5-4-6-11-22/h4-12,20H,3,13-19H2,1-2H3,(H,26,30)(H,27,31)/p+2/t20-/m0/s1.
What are the key properties of 2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide?
2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide has a molecular weight of 424.59 g/mol, XLogP of -0.11, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide is sourced from PubChem (CID 8773315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).