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

C21H30N4O2 — CID 4306767

IUPAC2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIInChI=1S/C21H30N4O2/c1-17-7-2-3-8-18(17)23-15-13-22(14-16-23)10-4-5-11-25-20(26)19-9-6-12-24(19)21(25)27/h2-3,7-8,19H,4-6,9-16H2,1H3
InChIKeyPBFQNWKRAQODNQ-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.32
Rot. Bonds6

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

2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 4306767) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID4306767
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIInChI=1S/C21H30N4O2/c1-17-7-2-3-8-18(17)23-15-13-22(14-16-23)10-4-5-11-25-20(26)19-9-6-12-24(19)21(25)27/h2-3,7-8,19H,4-6,9-16H2,1H3
InChIKeyPBFQNWKRAQODNQ-UHFFFAOYSA-N
XLogP2.32
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.32
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-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 4306767) is 2-[4-[4-(2-methylphenyl)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-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is Cc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is PBFQNWKRAQODNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-17-7-2-3-8-18(17)23-15-13-22(14-16-23)10-4-5-11-25-20(26)19-9-6-12-24(19)21(25)27/h2-3,7-8,19H,4-6,9-16H2,1H3.
What are the key properties of 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 370.50 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 4306767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).