N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

C22H28N6O3+2 — CID 8619802

IUPACN-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)C1=O
InChIInChI=1S/C22H26N6O3/c1-2-22(17-8-4-3-5-9-17)20(30)28(21(31)24-22)25-19(29)16-26-12-14-27(15-13-26)18-10-6-7-11-23-18/h3-11H,2,12-16H2,1H3,(H,24,31)(H,25,29)/p+2/t22-/m0/s1
InChIKeyBBPSMCUJNALLMU-QFIPXVFZSA-P
MW424.51 g/mol
LogP-0.91
Rot. Bonds6

About N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8619802) has the molecular formula C22H28N6O3+2 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8619802
Molecular FormulaC22H28N6O3+2
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC NameN-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)C1=O
InChIInChI=1S/C22H26N6O3/c1-2-22(17-8-4-3-5-9-17)20(30)28(21(31)24-22)25-19(29)16-26-12-14-27(15-13-26)18-10-6-7-11-23-18/h3-11H,2,12-16H2,1H3,(H,24,31)(H,25,29)/p+2/t22-/m0/s1
InChIKeyBBPSMCUJNALLMU-QFIPXVFZSA-P
XLogP-0.91
TPSA100.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8754360
N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-phenylpropanamide
CID 9293628
2-(azocan-1-yl)-N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 25435064
[2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 2-ethoxyacetate
CID 9289684
3-cyclopentyl-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]propanamide
CID 9293678
2-(4-acetylpiperazin-1-yl)-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 43012938
N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8619861
2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 24556938
[2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 9197116
2-(4-ethoxyphenoxy)-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 9294106
N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]oxane-4-carboxamide
CID 52528557
N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-thiophen-2-ylacetamide
CID 9293561

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8619802) is N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+]2CCN(c3cccc[nH+]3)CC2)C1=O.
What is the InChIKey of N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is BBPSMCUJNALLMU-QFIPXVFZSA-P. The full InChI is InChI=1S/C22H26N6O3/c1-2-22(17-8-4-3-5-9-17)20(30)28(21(31)24-22)25-19(29)16-26-12-14-27(15-13-26)18-10-6-7-11-23-18/h3-11H,2,12-16H2,1H3,(H,24,31)(H,25,29)/p+2/t22-/m0/s1.
What are the key properties of N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 424.51 g/mol, XLogP of -0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8619802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).