1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one

C18H28N4O3+2 — CID 8549926

IUPAC1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one
SMILESC[C@@H](C(=O)N1CCNC1=O)[NH+]1CC[NH+](CCOc2ccccc2)CC1
InChIInChI=1S/C18H26N4O3/c1-15(17(23)22-8-7-19-18(22)24)21-11-9-20(10-12-21)13-14-25-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,19,24)/p+2/t15-/m0/s1
InChIKeyPERMRYFKCXVWKJ-HNNXBMFYSA-P
MW348.45 g/mol
LogP-2.21
Rot. Bonds6

About 1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one

1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one (PubChem CID 8549926) has the molecular formula C18H28N4O3+2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one
PubChem CID8549926
Molecular FormulaC18H28N4O3+2
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one
SMILESC[C@@H](C(=O)N1CCNC1=O)[NH+]1CC[NH+](CCOc2ccccc2)CC1
InChIInChI=1S/C18H26N4O3/c1-15(17(23)22-8-7-19-18(22)24)21-11-9-20(10-12-21)13-14-25-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,19,24)/p+2/t15-/m0/s1
InChIKeyPERMRYFKCXVWKJ-HNNXBMFYSA-P
XLogP-2.21
TPSA67.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 5-2.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one?
The IUPAC name of 1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one (CID 8549926) is 1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one is C[C@@H](C(=O)N1CCNC1=O)[NH+]1CC[NH+](CCOc2ccccc2)CC1.
What is the InChIKey of 1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one?
The InChIKey is PERMRYFKCXVWKJ-HNNXBMFYSA-P. The full InChI is InChI=1S/C18H26N4O3/c1-15(17(23)22-8-7-19-18(22)24)21-11-9-20(10-12-21)13-14-25-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,19,24)/p+2/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one?
1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one has a molecular weight of 348.45 g/mol, XLogP of -2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one is sourced from PubChem (CID 8549926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).