3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

C23H27FN2O4 — CID 18467222

IUPAC3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCOc1ccc(OC)c(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C23H27FN2O4/c1-27-18-5-7-20(28-2)22(15-18)29-13-3-10-26-11-8-16(9-12-26)23-19-6-4-17(24)14-21(19)30-25-23/h4-7,14-16H,3,8-13H2,1-2H3
InChIKeyDEFBHFREXAHNLV-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.63
Rot. Bonds8

About 3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 18467222) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID18467222
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCOc1ccc(OC)c(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C23H27FN2O4/c1-27-18-5-7-20(28-2)22(15-18)29-13-3-10-26-11-8-16(9-12-26)23-19-6-4-17(24)14-21(19)30-25-23/h4-7,14-16H,3,8-13H2,1-2H3
InChIKeyDEFBHFREXAHNLV-UHFFFAOYSA-N
XLogP4.63
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.63
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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Related Compounds

3-[1-[3-(2,3-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 19599785
N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide
CID 10343244
6-fluoro-3-[1-[3-(2-methoxy-4-propylphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 23373628
5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 140972227
6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole
CID 70244236
6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 140530485
(E)-but-2-enedioic acid;bis(N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide)
CID 131718778
6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164617893
6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
CID 70245042
(E)-but-2-enedioic acid;1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 67167479
[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(methoxymethyl)phenyl]methanol
CID 146270084

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 18467222) is 3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is COc1ccc(OC)c(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1.
What is the InChIKey of 3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is DEFBHFREXAHNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-27-18-5-7-20(28-2)22(15-18)29-13-3-10-26-11-8-16(9-12-26)23-19-6-4-17(24)14-21(19)30-25-23/h4-7,14-16H,3,8-13H2,1-2H3.
What are the key properties of 3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 414.48 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 18467222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).