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

C23H34N4O3 — CID 4174147

IUPAC2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCCCOc1ccccc1N1CCN(CCCN2C(=O)C3CCCN3C2=O)CC1
InChIInChI=1S/C23H34N4O3/c1-2-3-18-30-21-10-5-4-8-19(21)25-16-14-24(15-17-25)11-7-13-27-22(28)20-9-6-12-26(20)23(27)29/h4-5,8,10,20H,2-3,6-7,9,11-18H2,1H3
InChIKeyRNPHRMMNLKJVFD-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.80
Rot. Bonds9

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

2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 4174147) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID4174147
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCCCOc1ccccc1N1CCN(CCCN2C(=O)C3CCCN3C2=O)CC1
InChIInChI=1S/C23H34N4O3/c1-2-3-18-30-21-10-5-4-8-19(21)25-16-14-24(15-17-25)11-7-13-27-22(28)20-9-6-12-26(20)23(27)29/h4-5,8,10,20H,2-3,6-7,9,11-18H2,1H3
InChIKeyRNPHRMMNLKJVFD-UHFFFAOYSA-N
XLogP2.80
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.80
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-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 4174147) is 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is CCCCOc1ccccc1N1CCN(CCCN2C(=O)C3CCCN3C2=O)CC1.
What is the InChIKey of 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is RNPHRMMNLKJVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-2-3-18-30-21-10-5-4-8-19(21)25-16-14-24(15-17-25)11-7-13-27-22(28)20-9-6-12-26(20)23(27)29/h4-5,8,10,20H,2-3,6-7,9,11-18H2,1H3.
What are the key properties of 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 414.55 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-butoxyphenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 4174147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).