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

C24H29FN2O3 — CID 67558724

IUPAC3-[1-(4-ethyl-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-1-yl-1,2-benzoxazole
SMILESCCc1ccc(OC(CC)c2noc3cc(F)cc(N4CCCCC4)c23)c(OC)c1
InChIInChI=1S/C24H29FN2O3/c1-4-16-9-10-20(21(13-16)28-3)29-19(5-2)24-23-18(27-11-7-6-8-12-27)14-17(25)15-22(23)30-26-24/h9-10,13-15,19H,4-8,11-12H2,1-3H3
InChIKeyNCQQECDNJYFBON-UHFFFAOYSA-N
MW412.51 g/mol
LogP6.06
Rot. Bonds7

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

3-[1-(4-ethyl-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-1-yl-1,2-benzoxazole (PubChem CID 67558724) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-[1-(4-ethyl-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-1-yl-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-(4-ethyl-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-1-yl-1,2-benzoxazole
PubChem CID67558724
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name3-[1-(4-ethyl-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-1-yl-1,2-benzoxazole
SMILESCCc1ccc(OC(CC)c2noc3cc(F)cc(N4CCCCC4)c23)c(OC)c1
InChIInChI=1S/C24H29FN2O3/c1-4-16-9-10-20(21(13-16)28-3)29-19(5-2)24-23-18(27-11-7-6-8-12-27)14-17(25)15-22(23)30-26-24/h9-10,13-15,19H,4-8,11-12H2,1-3H3
InChIKeyNCQQECDNJYFBON-UHFFFAOYSA-N
XLogP6.06
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethyl-N-(5-ethyl-2-methoxyphenyl)sulfanyl-4-methoxy-1,2-benzoxazol-3-amine;methanol;1-methylpiperidine;prop-2-ynal
CID 169217407
2-(4-ethyl-2-methoxyphenoxy)-2-(3-fluorophenyl)ethanamine
CID 107663995
13-(4-ethyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 88931619
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]cyclopropanamine
CID 84754178
N-[(3-methoxy-4-piperidin-1-ylphenyl)methyl]cyclopropanamine
CID 84754664
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine
CID 84754166
2-(4-ethyl-2-methoxyphenoxy)pentan-3-ol
CID 107667812
1-(5-ethyl-2-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-amine
CID 112512787
5-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazin-3-amine
CID 112956396
N-[(4-piperidin-1-yl-3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 84750601
2-(4-ethyl-2-methoxyphenoxy)-2-(4-methylphenyl)ethanamine
CID 107664014
[3-(4-ethyl-2-methoxyphenoxy)-5-fluorophenyl]methanol
CID 107665951

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethyl-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-1-yl-1,2-benzoxazole?
The IUPAC name of 3-[1-(4-ethyl-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-1-yl-1,2-benzoxazole (CID 67558724) is 3-[1-(4-ethyl-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-1-yl-1,2-benzoxazole.
What is the SMILES notation for 3-[1-(4-ethyl-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-1-yl-1,2-benzoxazole?
The canonical SMILES for 3-[1-(4-ethyl-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-1-yl-1,2-benzoxazole is CCc1ccc(OC(CC)c2noc3cc(F)cc(N4CCCCC4)c23)c(OC)c1.
What is the InChIKey of 3-[1-(4-ethyl-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-1-yl-1,2-benzoxazole?
The InChIKey is NCQQECDNJYFBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-4-16-9-10-20(21(13-16)28-3)29-19(5-2)24-23-18(27-11-7-6-8-12-27)14-17(25)15-22(23)30-26-24/h9-10,13-15,19H,4-8,11-12H2,1-3H3.
What are the key properties of 3-[1-(4-ethyl-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-1-yl-1,2-benzoxazole?
3-[1-(4-ethyl-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-1-yl-1,2-benzoxazole has a molecular weight of 412.51 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethyl-2-methoxyphenoxy)propyl]-6-fluoro-4-piperidin-1-yl-1,2-benzoxazole is sourced from PubChem (CID 67558724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).