4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid

C26H26N2O3 — CID 22128060

IUPAC4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
SMILESN#CCCc1ccc(C2CCN(C(=O)O)CC2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H26N2O3/c27-14-3-4-19-7-11-22(12-8-19)24-13-15-28(26(29)30)17-25(24)31-18-20-9-10-21-5-1-2-6-23(21)16-20/h1-2,5-12,16,24-25H,3-4,13,15,17-18H2,(H,29,30)
InChIKeyPXWBXAGKXKICLD-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.35
Rot. Bonds6

About 4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid

4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid (PubChem CID 22128060) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
PubChem CID22128060
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
SMILESN#CCCc1ccc(C2CCN(C(=O)O)CC2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H26N2O3/c27-14-3-4-19-7-11-22(12-8-19)24-13-15-28(26(29)30)17-25(24)31-18-20-9-10-21-5-1-2-6-23(21)16-20/h1-2,5-12,16,24-25H,3-4,13,15,17-18H2,(H,29,30)
InChIKeyPXWBXAGKXKICLD-UHFFFAOYSA-N
XLogP5.35
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid (CID 22128060) is 4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid is N#CCCc1ccc(C2CCN(C(=O)O)CC2OCc2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
The InChIKey is PXWBXAGKXKICLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c27-14-3-4-19-7-11-22(12-8-19)24-13-15-28(26(29)30)17-25(24)31-18-20-9-10-21-5-1-2-6-23(21)16-20/h1-2,5-12,16,24-25H,3-4,13,15,17-18H2,(H,29,30).
What are the key properties of 4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid?
4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyanoethyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 22128060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).