2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole

C25H37N3O2 — CID 11857748

IUPAC2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole
SMILESCC1CCCCN1CCCCOc1ccc(-c2nc(CN3CCCC3C)co2)cc1
InChIInChI=1S/C25H37N3O2/c1-20-8-3-4-14-27(20)15-5-6-17-29-24-12-10-22(11-13-24)25-26-23(19-30-25)18-28-16-7-9-21(28)2/h10-13,19-21H,3-9,14-18H2,1-2H3
InChIKeyLVMYXFKLEZRGEU-UHFFFAOYSA-N
MW411.59 g/mol
LogP5.36
Rot. Bonds9

About 2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole

2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole (PubChem CID 11857748) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole
PubChem CID11857748
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole
SMILESCC1CCCCN1CCCCOc1ccc(-c2nc(CN3CCCC3C)co2)cc1
InChIInChI=1S/C25H37N3O2/c1-20-8-3-4-14-27(20)15-5-6-17-29-24-12-10-22(11-13-24)25-26-23(19-30-25)18-28-16-7-9-21(28)2/h10-13,19-21H,3-9,14-18H2,1-2H3
InChIKeyLVMYXFKLEZRGEU-UHFFFAOYSA-N
XLogP5.36
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-chloropropoxy)phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole
CID 59457498
4-[(4,4-difluoropiperidin-1-yl)methyl]-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazole
CID 68503058
2-methyl-N-[[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazol-4-yl]methyl]tetrazol-5-amine
CID 59457494
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
4-[(2-methylpiperidin-1-yl)methyl]-2-(4-pyridin-3-ylphenyl)-1,3-oxazole
CID 11537304
[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]methanamine
CID 43253349
methane;2-methyl-1-(5-phenoxypentyl)piperidine
CID 158922703
2-[1-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperidin-2-yl]propan-1-ol
CID 167909389
[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazol-5-yl]-morpholin-4-ylmethanone
CID 11858136
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
3-chloro-6-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]pyridazine
CID 143841531
1-piperidin-1-yl-2-[2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazol-4-yl]ethanone
CID 11857828

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole?
The IUPAC name of 2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole (CID 11857748) is 2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole.
What is the SMILES notation for 2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole?
The canonical SMILES for 2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole is CC1CCCCN1CCCCOc1ccc(-c2nc(CN3CCCC3C)co2)cc1.
What is the InChIKey of 2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole?
The InChIKey is LVMYXFKLEZRGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-20-8-3-4-14-27(20)15-5-6-17-29-24-12-10-22(11-13-24)25-26-23(19-30-25)18-28-16-7-9-21(28)2/h10-13,19-21H,3-9,14-18H2,1-2H3.
What are the key properties of 2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole?
2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole has a molecular weight of 411.59 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole is sourced from PubChem (CID 11857748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).