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

C21H30N4O3 — CID 4149971

IUPAC2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIInChI=1S/C21H30N4O3/c1-28-19-9-3-2-7-17(19)23-15-13-22(14-16-23)10-4-5-11-25-20(26)18-8-6-12-24(18)21(25)27/h2-3,7,9,18H,4-6,8,10-16H2,1H3
InChIKeyOMNWLCKJJCHDRR-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.02
Rot. Bonds7

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

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 4149971) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID4149971
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIInChI=1S/C21H30N4O3/c1-28-19-9-3-2-7-17(19)23-15-13-22(14-16-23)10-4-5-11-25-20(26)18-8-6-12-24(18)21(25)27/h2-3,7,9,18H,4-6,8,10-16H2,1H3
InChIKeyOMNWLCKJJCHDRR-UHFFFAOYSA-N
XLogP2.02
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 4149971) is 2-[4-[4-(2-methoxyphenyl)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-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is COc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is OMNWLCKJJCHDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-28-19-9-3-2-7-17(19)23-15-13-22(14-16-23)10-4-5-11-25-20(26)18-8-6-12-24(18)21(25)27/h2-3,7,9,18H,4-6,8,10-16H2,1H3.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 386.50 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 4149971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).