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

C25H38N4O3 — CID 10252814

IUPAC2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCCCCOc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1
InChIInChI=1S/C25H38N4O3/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
InChIKeyRQHWTFFKRYBJBJ-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.58
Rot. Bonds10

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

2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 10252814) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 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.

Molecular Properties

Compound Name2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID10252814
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCCCCOc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1
InChIInChI=1S/C25H38N4O3/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
InChIKeyRQHWTFFKRYBJBJ-UHFFFAOYSA-N
XLogP3.58
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.58
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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Related Compounds

Rwj-69736
CID 9866614
Rwj-38063
CID 9887378
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
CID 44586524
2-{4-[4-(2-phenoxyphenyl)-1-piperazinyl]butyl}tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione
CID 10718893
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
CID 44586525
3-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
CID 44586692
3-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
CID 44586693
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
Pyrrolidine-1,2-dicarboxylic acid 1-cyclohexylamide 2-[(2-methoxy-phenyl)-amide]
CID 3219731
N-(2-Ethoxy-phenyl)-2-[4-(3-phenyl-ureido)-piperidin-1-yl]-acetamide
CID 3220801
2-{2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 3510060
2-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 4079627

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?
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 (CID 10252814) is 2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
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?
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 is CCCCOc1ccccc1N1CCN(CCCCN2C(=O)C3CCCCN3C2=O)CC1.
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?
The InChIKey is RQHWTFFKRYBJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/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.
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?
2-[4-[4-(2-butoxyphenyl)piperazin-1-yl]butyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 442.60 g/mol, XLogP of 3.58, 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 is sourced from PubChem (CID 10252814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).