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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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).