4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline

C26H32N2O4 — CID 70839489

IUPAC4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline
SMILESCCCCOc1c(C)c(COc2ccnc(OCC3CCOCC3)c2)nc2ccccc12
InChIInChI=1S/C26H32N2O4/c1-3-4-13-30-26-19(2)24(28-23-8-6-5-7-22(23)26)18-31-21-9-12-27-25(16-21)32-17-20-10-14-29-15-11-20/h5-9,12,16,20H,3-4,10-11,13-15,17-18H2,1-2H3
InChIKeyPLVMQOCNBHSOMH-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.50
Rot. Bonds10

About 4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline

4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline (PubChem CID 70839489) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline.

Molecular Properties

Compound Name4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline
PubChem CID70839489
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline
SMILESCCCCOc1c(C)c(COc2ccnc(OCC3CCOCC3)c2)nc2ccccc12
InChIInChI=1S/C26H32N2O4/c1-3-4-13-30-26-19(2)24(28-23-8-6-5-7-22(23)26)18-31-21-9-12-27-25(16-21)32-17-20-10-14-29-15-11-20/h5-9,12,16,20H,3-4,10-11,13-15,17-18H2,1-2H3
InChIKeyPLVMQOCNBHSOMH-UHFFFAOYSA-N
XLogP5.50
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline with MolForge

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Related Compounds

4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline
CID 70839324
4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline
CID 70839607
4-butoxy-6-fluoro-3-methyl-2-[[4-[2-(oxan-4-yl)ethoxy]-2-pyridinyl]oxymethyl]quinoline
CID 70839384
4-butoxy-6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]quinoline
CID 70839492
4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline
CID 70884284
5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one
CID 70839620
4-butoxy-2-(3-butoxypropoxymethyl)-3-methylquinoline
CID 70884224
3-methyl-2-[[5-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]oxymethyl]-4-phenylmethoxyquinoline
CID 59526991
(4-butoxy-3-methylquinolin-2-yl)methyl morpholine-4-carboxylate
CID 70839227
4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol
CID 70839437
2-[[4-(3-methoxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-4-phenylmethoxyquinoline
CID 59526863
4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline
CID 89063758

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline?
The IUPAC name of 4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline (CID 70839489) is 4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline.
What is the SMILES notation for 4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline?
The canonical SMILES for 4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline is CCCCOc1c(C)c(COc2ccnc(OCC3CCOCC3)c2)nc2ccccc12.
What is the InChIKey of 4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline?
The InChIKey is PLVMQOCNBHSOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-3-4-13-30-26-19(2)24(28-23-8-6-5-7-22(23)26)18-31-21-9-12-27-25(16-21)32-17-20-10-14-29-15-11-20/h5-9,12,16,20H,3-4,10-11,13-15,17-18H2,1-2H3.
What are the key properties of 4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline?
4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline has a molecular weight of 436.55 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline is sourced from PubChem (CID 70839489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).