3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid

C32H33NO5 — CID 70129449

IUPAC3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid
SMILESCOC(OC1CN(C(=O)O)CCC1c1ccc(CCOc2ccccc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C32H33NO5/c1-36-31(27-16-15-24-7-5-6-8-26(24)21-27)38-30-22-33(32(34)35)19-17-29(30)25-13-11-23(12-14-25)18-20-37-28-9-3-2-4-10-28/h2-16,21,29-31H,17-20,22H2,1H3,(H,34,35)
InChIKeyIHVZEAWBEAPTJB-UHFFFAOYSA-N
MW511.62 g/mol
LogP6.66
Rot. Bonds9

About 3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid

3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 70129449) has the molecular formula C32H33NO5 and a molecular weight of 511.62 g/mol. Its IUPAC name is 3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid
PubChem CID70129449
Molecular FormulaC32H33NO5
Molecular Weight511.62 g/mol
Exact Mass511.24
IUPAC Name3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid
SMILESCOC(OC1CN(C(=O)O)CCC1c1ccc(CCOc2ccccc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C32H33NO5/c1-36-31(27-16-15-24-7-5-6-8-26(24)21-27)38-30-22-33(32(34)35)19-17-29(30)25-13-11-23(12-14-25)18-20-37-28-9-3-2-4-10-28/h2-16,21,29-31H,17-20,22H2,1H3,(H,34,35)
InChIKeyIHVZEAWBEAPTJB-UHFFFAOYSA-N
XLogP6.66
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22128667
4-[4-[2-(2-methoxy-2-phenylacetyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22128032
tert-butyl 3-[(1-methoxynaphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylate
CID 54214747
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
CID 22128353
(3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
CID 67328116
4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22127382
3-[(Z)-N-hydroxy-C-(naphthalen-2-ylmethyl)carbonimidoyl]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 87931344
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
3-(naphthalen-2-ylmethoxy)-4-[4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]phenyl]piperidine-1-carboxylic acid
CID 22126336
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407

Frequently Asked Questions

What is the IUPAC name of 3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid (CID 70129449) is 3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid is COC(OC1CN(C(=O)O)CCC1c1ccc(CCOc2ccccc2)cc1)c1ccc2ccccc2c1.
What is the InChIKey of 3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is IHVZEAWBEAPTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO5/c1-36-31(27-16-15-24-7-5-6-8-26(24)21-27)38-30-22-33(32(34)35)19-17-29(30)25-13-11-23(12-14-25)18-20-37-28-9-3-2-4-10-28/h2-16,21,29-31H,17-20,22H2,1H3,(H,34,35).
What are the key properties of 3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid?
3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 511.62 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxy(naphthalen-2-yl)methoxy]-4-[4-(2-phenoxyethyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 70129449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).