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

C20H28N4O2 — CID 10546192

IUPAC2-[4-(4-phenylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H28N4O2/c25-19-18-9-6-12-23(18)20(26)24(19)11-5-4-10-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h1-3,7-8,18H,4-6,9-16H2
InChIKeyWWAPNQKWAZMCKH-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.02
Rot. Bonds6

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

2-[4-(4-phenylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 10546192) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[4-(4-phenylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-phenylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID10546192
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-[4-(4-phenylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H28N4O2/c25-19-18-9-6-12-23(18)20(26)24(19)11-5-4-10-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h1-3,7-8,18H,4-6,9-16H2
InChIKeyWWAPNQKWAZMCKH-UHFFFAOYSA-N
XLogP2.02
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.02
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 10546192) is 2-[4-(4-phenylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[4-(4-phenylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[4-(4-phenylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[4-(4-phenylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is WWAPNQKWAZMCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c25-19-18-9-6-12-23(18)20(26)24(19)11-5-4-10-21-13-15-22(16-14-21)17-7-2-1-3-8-17/h1-3,7-8,18H,4-6,9-16H2.
What are the key properties of 2-[4-(4-phenylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[4-(4-phenylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 356.47 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylpiperazin-1-yl)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 10546192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).