3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride

C19H26ClN3O4 — CID 70078685

IUPAC3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc(N2CC(=O)N(CCC3CCNCC3)C2=O)cc1
InChIInChI=1S/C19H25N3O4.ClH/c23-17-13-22(16-4-1-14(2-5-16)3-6-18(24)25)19(26)21(17)12-9-15-7-10-20-11-8-15;/h1-2,4-5,15,20H,3,6-13H2,(H,24,25);1H
InChIKeyXHHNVABUGPFHMK-UHFFFAOYSA-N
MW395.89 g/mol
LogP2.28
Rot. Bonds7

About 3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride

3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 70078685) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
PubChem CID70078685
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc(N2CC(=O)N(CCC3CCNCC3)C2=O)cc1
InChIInChI=1S/C19H25N3O4.ClH/c23-17-13-22(16-4-1-14(2-5-16)3-6-18(24)25)19(26)21(17)12-9-15-7-10-20-11-8-15;/h1-2,4-5,15,20H,3,6-13H2,(H,24,25);1H
InChIKeyXHHNVABUGPFHMK-UHFFFAOYSA-N
XLogP2.28
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4,5-dimethyl-2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
CID 74004623
3-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenyl]propanoic acid;dihydrochloride
CID 19602805
3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid;hydrochloride
CID 22075307
3-[4-[5-methyl-3-oxo-4-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]phenyl]propanoic acid
CID 22075308
ethyl 3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoate
CID 21480742
3-[4-(4-carbamoyl-2-oxo-3-piperidin-4-ylimidazolidin-1-yl)phenyl]propanoic acid
CID 67579037
3-[4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]-3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 22075078
3-[3-methyl-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-4-yl]phenyl]propanoic acid
CID 22075224
3-(4-piperidin-4-yloxyphenyl)propanoic acid;hydrochloride
CID 68915059
3-[4-[3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]propanoic acid
CID 70073975
methyl 3-[4-[5-oxo-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-4-yl]phenyl]propanoate
CID 70075400
4-[2-(4-fluorophenyl)ethyl]piperidine;2,2,2-trifluoroacetic acid
CID 134366951

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride (CID 70078685) is 3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride is Cl.O=C(O)CCc1ccc(N2CC(=O)N(CCC3CCNCC3)C2=O)cc1.
What is the InChIKey of 3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is XHHNVABUGPFHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4.ClH/c23-17-13-22(16-4-1-14(2-5-16)3-6-18(24)25)19(26)21(17)12-9-15-7-10-20-11-8-15;/h1-2,4-5,15,20H,3,6-13H2,(H,24,25);1H.
What are the key properties of 3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 395.89 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,4-dioxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 70078685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).