5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole

C26H28N2O2 — CID 22068303

IUPAC5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole
SMILESCc1ccc2onc(OCCC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1
InChIInChI=1S/C26H28N2O2/c1-19-6-9-25-24(16-19)26(27-30-25)29-15-12-20-10-13-28(14-11-20)18-21-7-8-22-4-2-3-5-23(22)17-21/h2-9,16-17,20H,10-15,18H2,1H3
InChIKeyKNXHQCQPHJYPFA-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.97
Rot. Bonds6

About 5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole

5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole (PubChem CID 22068303) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole.

Molecular Properties

Compound Name5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole
PubChem CID22068303
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole
SMILESCc1ccc2onc(OCCC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1
InChIInChI=1S/C26H28N2O2/c1-19-6-9-25-24(16-19)26(27-30-25)29-15-12-20-10-13-28(14-11-20)18-21-7-8-22-4-2-3-5-23(22)17-21/h2-9,16-17,20H,10-15,18H2,1H3
InChIKeyKNXHQCQPHJYPFA-UHFFFAOYSA-N
XLogP5.97
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-3-[2-[1-[(E)-2-naphthalen-2-ylethenyl]piperidin-4-yl]ethoxy]-1,2-benzoxazole
CID 22068394
3-[2-(1-benzylpiperidin-4-yl)ethoxy]-6-fluoro-1,2-benzoxazole
CID 22068435
(E)-but-2-enedioic acid;3-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethoxy]-5-methyl-1,2-benzoxazole
CID 22068417
3-[2-(1-cyclohexylpiperidin-4-yl)ethoxy]-1,2-benzoxazole
CID 22068269
4-methyl-1-(naphthalen-2-ylmethyl)piperidine
CID 15153361
2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethylcarbamic acid
CID 68849796
4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(naphthalen-2-ylmethyl)piperidine
CID 10367506
N-methyl-1-(naphthalen-2-ylmethyl)piperidin-4-amine;hydrochloride
CID 119923658
3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole
CID 504457
1,6-dimethyl-4-[[1-(naphthalen-2-ylmethyl)piperidin-4-yl]amino]quinolin-2-one
CID 20817724
5-chloro-3-[[1-(2-phenylethyl)piperidin-4-yl]methoxy]-1,2-benzoxazole
CID 67845365
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethanamine
CID 17221513

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole?
The IUPAC name of 5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole (CID 22068303) is 5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole.
What is the SMILES notation for 5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole?
The canonical SMILES for 5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole is Cc1ccc2onc(OCCC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1.
What is the InChIKey of 5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole?
The InChIKey is KNXHQCQPHJYPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-19-6-9-25-24(16-19)26(27-30-25)29-15-12-20-10-13-28(14-11-20)18-21-7-8-22-4-2-3-5-23(22)17-21/h2-9,16-17,20H,10-15,18H2,1H3.
What are the key properties of 5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole?
5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole has a molecular weight of 400.52 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]ethoxy]-1,2-benzoxazole is sourced from PubChem (CID 22068303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).