2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline

C32H36N2O4 — CID 59527353

IUPAC2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline
SMILESCOCCOC1CCN(c2cccc(OCc3nc4ccccc4c(OCc4ccccc4)c3C)c2)CC1
InChIInChI=1S/C32H36N2O4/c1-24-31(33-30-14-7-6-13-29(30)32(24)38-22-25-9-4-3-5-10-25)23-37-28-12-8-11-26(21-28)34-17-15-27(16-18-34)36-20-19-35-2/h3-14,21,27H,15-20,22-23H2,1-2H3
InChIKeyBWECYMQIOQOVDZ-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.33
Rot. Bonds11

About 2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline

2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline (PubChem CID 59527353) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline.

Molecular Properties

Compound Name2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline
PubChem CID59527353
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline
SMILESCOCCOC1CCN(c2cccc(OCc3nc4ccccc4c(OCc4ccccc4)c3C)c2)CC1
InChIInChI=1S/C32H36N2O4/c1-24-31(33-30-14-7-6-13-29(30)32(24)38-22-25-9-4-3-5-10-25)23-37-28-12-8-11-26(21-28)34-17-15-27(16-18-34)36-20-19-35-2/h3-14,21,27H,15-20,22-23H2,1-2H3
InChIKeyBWECYMQIOQOVDZ-UHFFFAOYSA-N
XLogP6.33
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline?
The IUPAC name of 2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline (CID 59527353) is 2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline.
What is the SMILES notation for 2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline?
The canonical SMILES for 2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline is COCCOC1CCN(c2cccc(OCc3nc4ccccc4c(OCc4ccccc4)c3C)c2)CC1.
What is the InChIKey of 2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline?
The InChIKey is BWECYMQIOQOVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-24-31(33-30-14-7-6-13-29(30)32(24)38-22-25-9-4-3-5-10-25)23-37-28-12-8-11-26(21-28)34-17-15-27(16-18-34)36-20-19-35-2/h3-14,21,27H,15-20,22-23H2,1-2H3.
What are the key properties of 2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline?
2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline has a molecular weight of 512.65 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(2-methoxyethoxy)piperidin-1-yl]phenoxy]methyl]-3-methyl-4-phenylmethoxyquinoline is sourced from PubChem (CID 59527353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).