2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride

C25H39ClN4O3 — CID 52942944

About 2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride

2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride (PubChem CID 52942944) has the molecular formula C25H39ClN4O3 and a molecular weight of 479.07 g/mol. Its IUPAC name is 2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride
• PubChem CID: 52942944
• Molecular Formula: C25H39ClN4O3
• Molecular Weight: 479.07 g/mol
• Exact Mass: 478.27
• IUPAC Name: 2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride
• SMILES: CCCCOc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1.Cl
• InChI: InChI=1S/C25H38N4O3.ClH/c1-2-3-20-32-23-12-5-4-10-21(23)27-18-16-26(17-19-27)13-8-9-15-29-24(30)22-11-6-7-14-28(22)25(29)31;/h4-5,10,12,22H,2-3,6-9,11,13-20H2,1H3;1H
• InChIKey: BDRWGVQNMHMALP-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.07
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride?

The IUPAC name of 2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride (CID 52942944) is 2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride.

What is the SMILES notation for 2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride?

The canonical SMILES for 2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride is CCCCOc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1.Cl.

What is the InChIKey of 2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride?

The InChIKey is BDRWGVQNMHMALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3.ClH/c1-2-3-20-32-23-12-5-4-10-21(23)27-18-16-26(17-19-27)13-8-9-15-29-24(30)22-11-6-7-14-28(22)25(29)31;/h4-5,10,12,22H,2-3,6-9,11,13-20H2,1H3;1H.

What are the key properties of 2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride?

2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride has a molecular weight of 479.07 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride is sourced from PubChem (CID 52942944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).