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

C17H21ClN4O2 — CID 10807695

IUPAC2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H21ClN4O2/c18-13-3-1-4-14(11-13)20-9-7-19(8-10-20)12-22-16(23)15-5-2-6-21(15)17(22)24/h1,3-4,11,15H,2,5-10,12H2
InChIKeyUNCFXAXRACPPRL-UHFFFAOYSA-N
MW348.83 g/mol
LogP1.85
Rot. Bonds3

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

2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 10807695) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID10807695
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H21ClN4O2/c18-13-3-1-4-14(11-13)20-9-7-19(8-10-20)12-22-16(23)15-5-2-6-21(15)17(22)24/h1,3-4,11,15H,2,5-10,12H2
InChIKeyUNCFXAXRACPPRL-UHFFFAOYSA-N
XLogP1.85
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.85
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-(3-chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 10807695) is 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is UNCFXAXRACPPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c18-13-3-1-4-14(11-13)20-9-7-19(8-10-20)12-22-16(23)15-5-2-6-21(15)17(22)24/h1,3-4,11,15H,2,5-10,12H2.
What are the key properties of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 348.83 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 10807695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).