3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid

C20H29N3O3 — CID 22075224

IUPAC3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1C1CNC(=O)N1CCC1CCNCC1
InChIInChI=1S/C20H29N3O3/c1-14-12-16(3-5-19(24)25)2-4-17(14)18-13-22-20(26)23(18)11-8-15-6-9-21-10-7-15/h2,4,12,15,18,21H,3,5-11,13H2,1H3,(H,22,26)(H,24,25)
InChIKeyNTDJIBCPTMCRQM-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.47
Rot. Bonds7

About 3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid

3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid (PubChem CID 22075224) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid
PubChem CID22075224
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1C1CNC(=O)N1CCC1CCNCC1
InChIInChI=1S/C20H29N3O3/c1-14-12-16(3-5-19(24)25)2-4-17(14)18-13-22-20(26)23(18)11-8-15-6-9-21-10-7-15/h2,4,12,15,18,21H,3,5-11,13H2,1H3,(H,22,26)(H,24,25)
InChIKeyNTDJIBCPTMCRQM-UHFFFAOYSA-N
XLogP2.47
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid (CID 22075224) is 3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1C1CNC(=O)N1CCC1CCNCC1.
What is the InChIKey of 3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid?
The InChIKey is NTDJIBCPTMCRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-14-12-16(3-5-19(24)25)2-4-17(14)18-13-22-20(26)23(18)11-8-15-6-9-21-10-7-15/h2,4,12,15,18,21H,3,5-11,13H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid?
3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid has a molecular weight of 359.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 22075224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).