3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole

C24H29FN2O3 — CID 19040937

IUPAC3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole
SMILESCCc1ccc(OCCCN2CCC(c3onc4cc(F)ccc34)CC2)cc1OC
InChIInChI=1S/C24H29FN2O3/c1-3-17-5-7-20(16-23(17)28-2)29-14-4-11-27-12-9-18(10-13-27)24-21-8-6-19(25)15-22(21)26-30-24/h5-8,15-16,18H,3-4,9-14H2,1-2H3
InChIKeyBQVZORLDTGJAMH-UHFFFAOYSA-N
MW412.51 g/mol
LogP5.19
Rot. Bonds8

About 3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole

3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole (PubChem CID 19040937) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole.

Molecular Properties

Compound Name3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole
PubChem CID19040937
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole
SMILESCCc1ccc(OCCCN2CCC(c3onc4cc(F)ccc34)CC2)cc1OC
InChIInChI=1S/C24H29FN2O3/c1-3-17-5-7-20(16-23(17)28-2)29-14-4-11-27-12-9-18(10-13-27)24-21-8-6-19(25)15-22(21)26-30-24/h5-8,15-16,18H,3-4,9-14H2,1-2H3
InChIKeyBQVZORLDTGJAMH-UHFFFAOYSA-N
XLogP5.19
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.19
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole?
The IUPAC name of 3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole (CID 19040937) is 3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole.
What is the SMILES notation for 3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole?
The canonical SMILES for 3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole is CCc1ccc(OCCCN2CCC(c3onc4cc(F)ccc34)CC2)cc1OC.
What is the InChIKey of 3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole?
The InChIKey is BQVZORLDTGJAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-3-17-5-7-20(16-23(17)28-2)29-14-4-11-27-12-9-18(10-13-27)24-21-8-6-19(25)15-22(21)26-30-24/h5-8,15-16,18H,3-4,9-14H2,1-2H3.
What are the key properties of 3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole?
3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole has a molecular weight of 412.51 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4-ethyl-3-methoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-2,1-benzoxazole is sourced from PubChem (CID 19040937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).