1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one

C17H22N3O2+ — CID 8754338

IUPAC1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one
SMILESC[C@@H](C(=O)N1CCNC1=O)[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C17H21N3O2/c1-13(16(21)20-12-9-18-17(20)22)19-10-7-15(8-11-19)14-5-3-2-4-6-14/h2-7,13H,8-12H2,1H3,(H,18,22)/p+1/t13-/m0/s1
InChIKeyCKKBFMGXGGTJMG-ZDUSSCGKSA-O
MW300.38 g/mol
LogP0.30
Rot. Bonds3

About 1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one

1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one (PubChem CID 8754338) has the molecular formula C17H22N3O2+ and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one
PubChem CID8754338
Molecular FormulaC17H22N3O2+
Molecular Weight300.38 g/mol
Exact Mass300.17
IUPAC Name1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one
SMILESC[C@@H](C(=O)N1CCNC1=O)[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C17H21N3O2/c1-13(16(21)20-12-9-18-17(20)22)19-10-7-15(8-11-19)14-5-3-2-4-6-14/h2-7,13H,8-12H2,1H3,(H,18,22)/p+1/t13-/m0/s1
InChIKeyCKKBFMGXGGTJMG-ZDUSSCGKSA-O
XLogP0.30
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134780
1-[(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanoyl]imidazolidin-2-one
CID 8692344
1-[(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one
CID 8621915
1-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one
CID 8549926
1-[(2S)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanoyl]imidazolidin-2-one
CID 8595838
(2S)-N-cyclopentyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8513050
1-[2-(4-phenylanilino)propanoyl]imidazolidin-2-one
CID 47010755
(2S)-N-(2,6-dichlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495059
1-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propanoyl]imidazolidin-2-one
CID 8541884
(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495190
(2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8754342
(2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8759089

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one?
The IUPAC name of 1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one (CID 8754338) is 1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one is C[C@@H](C(=O)N1CCNC1=O)[NH+]1CC=C(c2ccccc2)CC1.
What is the InChIKey of 1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one?
The InChIKey is CKKBFMGXGGTJMG-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H21N3O2/c1-13(16(21)20-12-9-18-17(20)22)19-10-7-15(8-11-19)14-5-3-2-4-6-14/h2-7,13H,8-12H2,1H3,(H,18,22)/p+1/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one?
1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one has a molecular weight of 300.38 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanoyl]imidazolidin-2-one is sourced from PubChem (CID 8754338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).