3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile

C31H30N2O3 — CID 69436639

IUPAC3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile
SMILESCOc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3cccc(C#N)c3)ccc2c1
InChIInChI=1S/C31H30N2O3/c1-34-28-13-15-30-25(21-28)8-14-29(24-7-5-6-23(20-24)22-32)31(30)36-27-11-9-26(10-12-27)35-19-18-33-16-3-2-4-17-33/h5-15,20-21H,2-4,16-19H2,1H3
InChIKeyRPLSCXLZDCYHOH-UHFFFAOYSA-N
MW478.59 g/mol
LogP7.04
Rot. Bonds8

About 3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile

3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile (PubChem CID 69436639) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile
PubChem CID69436639
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Name3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile
SMILESCOc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3cccc(C#N)c3)ccc2c1
InChIInChI=1S/C31H30N2O3/c1-34-28-13-15-30-25(21-28)8-14-29(24-7-5-6-23(20-24)22-32)31(30)36-27-11-9-26(10-12-27)35-19-18-33-16-3-2-4-17-33/h5-15,20-21H,2-4,16-19H2,1H3
InChIKeyRPLSCXLZDCYHOH-UHFFFAOYSA-N
XLogP7.04
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]thiophene-3-carbonitrile
CID 58338572
1-[2-[4-[2-(2,6-difluorophenyl)-6-methoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperidine
CID 11340786
5-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]-3H-2-benzofuran-1-one
CID 69440011
5-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]-1,3-dihydro-2-benzothiophene 2,2-dioxide
CID 59751453
1-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]-6-methoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperidine
CID 58691217
1-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride
CID 68514257
1-[2-[4-[2-(4-ethylsulfonylphenyl)-6-methoxynaphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride
CID 68518332
1-[2-[4-[6-methoxy-2-(3-methylthiophen-2-yl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine
CID 58338581
6-phenyl-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
CID 10296965
1-[2-[4-[6-methoxy-2-(2-methyl-4-methylsulfanylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine;hydrochloride
CID 68515082
1-[2-[4-[6-methoxy-2-(5-methylsulfonylthiophen-2-yl)naphthalen-1-yl]oxyphenoxy]ethyl]piperidine
CID 58338562
4-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 58834554

Frequently Asked Questions

What is the IUPAC name of 3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile?
The IUPAC name of 3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile (CID 69436639) is 3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile?
The canonical SMILES for 3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile is COc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3cccc(C#N)c3)ccc2c1.
What is the InChIKey of 3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile?
The InChIKey is RPLSCXLZDCYHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O3/c1-34-28-13-15-30-25(21-28)8-14-29(24-7-5-6-23(20-24)22-32)31(30)36-27-11-9-26(10-12-27)35-19-18-33-16-3-2-4-17-33/h5-15,20-21H,2-4,16-19H2,1H3.
What are the key properties of 3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile?
3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile has a molecular weight of 478.59 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 69436639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).