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

C32H33NO5 — CID 22126829

IUPAC3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(COCCOc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C32H33NO5/c34-32(35)33-17-16-30(31(21-33)38-23-25-12-13-26-6-4-5-7-28(26)20-25)27-14-10-24(11-15-27)22-36-18-19-37-29-8-2-1-3-9-29/h1-15,20,30-31H,16-19,21-23H2,(H,34,35)
InChIKeyCSIJYMPFJCSFFI-UHFFFAOYSA-N
MW511.62 g/mol
LogP6.49
Rot. Bonds10

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

3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 22126829) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
PubChem CID22126829
Molecular FormulaC32H33NO5
Molecular Weight511.62 g/mol
Exact Mass511.24
IUPAC Name3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(COCCOc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C32H33NO5/c34-32(35)33-17-16-30(31(21-33)38-23-25-12-13-26-6-4-5-7-28(26)20-25)27-14-10-24(11-15-27)22-36-18-19-37-29-8-2-1-3-9-29/h1-15,20,30-31H,16-19,21-23H2,(H,34,35)
InChIKeyCSIJYMPFJCSFFI-UHFFFAOYSA-N
XLogP6.49
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22128667
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
3-[(4-hydroxynaphthalen-2-yl)methoxy]-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylic acid
CID 22127119
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
CID 22128353
3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22126695
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22127074
4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22127382
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine
CID 100967460
3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 87931344

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid (CID 22126829) is 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccc(COCCOc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1.
What is the InChIKey of 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is CSIJYMPFJCSFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO5/c34-32(35)33-17-16-30(31(21-33)38-23-25-12-13-26-6-4-5-7-28(26)20-25)27-14-10-24(11-15-27)22-36-18-19-37-29-8-2-1-3-9-29/h1-15,20,30-31H,16-19,21-23H2,(H,34,35).
What are the key properties of 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid?
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 511.62 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22126829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).