3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride

C16H19ClN2O2 — CID 167439037

IUPAC3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride
SMILESCl.O=C1C=C(c2ccccc2)C(=O)N1CC1CCNCC1
InChIInChI=1S/C16H18N2O2.ClH/c19-15-10-14(13-4-2-1-3-5-13)16(20)18(15)11-12-6-8-17-9-7-12;/h1-5,10,12,17H,6-9,11H2;1H
InChIKeyKELCACSQWBMOPN-UHFFFAOYSA-N
MW306.79 g/mol
LogP1.86
Rot. Bonds3

About 3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride

3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride (PubChem CID 167439037) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride
PubChem CID167439037
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride
SMILESCl.O=C1C=C(c2ccccc2)C(=O)N1CC1CCNCC1
InChIInChI=1S/C16H18N2O2.ClH/c19-15-10-14(13-4-2-1-3-5-13)16(20)18(15)11-12-6-8-17-9-7-12;/h1-5,10,12,17H,6-9,11H2;1H
InChIKeyKELCACSQWBMOPN-UHFFFAOYSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride?
The IUPAC name of 3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride (CID 167439037) is 3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride.
What is the SMILES notation for 3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride?
The canonical SMILES for 3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride is Cl.O=C1C=C(c2ccccc2)C(=O)N1CC1CCNCC1.
What is the InChIKey of 3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride?
The InChIKey is KELCACSQWBMOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.ClH/c19-15-10-14(13-4-2-1-3-5-13)16(20)18(15)11-12-6-8-17-9-7-12;/h1-5,10,12,17H,6-9,11H2;1H.
What are the key properties of 3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride?
3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride has a molecular weight of 306.79 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(piperidin-4-ylmethyl)pyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 167439037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).