2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C17H22N4O2 — CID 10663090

IUPAC2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H22N4O2/c22-16-15-7-4-8-20(15)17(23)21(16)13-18-9-11-19(12-10-18)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2
InChIKeyFJMUZIIYDOMGAV-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.19
Rot. Bonds3

About 2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 10663090) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID10663090
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H22N4O2/c22-16-15-7-4-8-20(15)17(23)21(16)13-18-9-11-19(12-10-18)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2
InChIKeyFJMUZIIYDOMGAV-UHFFFAOYSA-N
XLogP1.19
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.19
H-Bond Donors ≤ 50
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 2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 10663090) is 2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is FJMUZIIYDOMGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-16-15-7-4-8-20(15)17(23)21(16)13-18-9-11-19(12-10-18)14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2.
What are the key properties of 2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 314.39 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylpiperazin-1-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 10663090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).