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

C20H27ClN4O2 — CID 10644152

IUPAC2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H27ClN4O2/c21-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-1-2-9-25-19(26)18-7-4-10-24(18)20(25)27/h3,5-6,15,18H,1-2,4,7-14H2
InChIKeyNCQGMLSCJCEBNE-UHFFFAOYSA-N
MW390.92 g/mol
LogP2.67
Rot. Bonds6

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

2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 10644152) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID10644152
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H27ClN4O2/c21-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-1-2-9-25-19(26)18-7-4-10-24(18)20(25)27/h3,5-6,15,18H,1-2,4,7-14H2
InChIKeyNCQGMLSCJCEBNE-UHFFFAOYSA-N
XLogP2.67
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 10644152) is 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is NCQGMLSCJCEBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c21-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-1-2-9-25-19(26)18-7-4-10-24(18)20(25)27/h3,5-6,15,18H,1-2,4,7-14H2.
What are the key properties of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 390.92 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 10644152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).