3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid

C21H23NO5 — CID 120551630

IUPAC3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid
SMILESCOc1ccccc1COC1CCN(C(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C21H23NO5/c1-26-19-8-3-2-5-17(19)14-27-18-9-11-22(12-10-18)20(23)15-6-4-7-16(13-15)21(24)25/h2-8,13,18H,9-12,14H2,1H3,(H,24,25)
InChIKeyBYPYECVWGMTPLA-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.21
Rot. Bonds6

About 3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid

3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid (PubChem CID 120551630) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid
PubChem CID120551630
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid
SMILESCOc1ccccc1COC1CCN(C(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C21H23NO5/c1-26-19-8-3-2-5-17(19)14-27-18-9-11-22(12-10-18)20(23)15-6-4-7-16(13-15)21(24)25/h2-8,13,18H,9-12,14H2,1H3,(H,24,25)
InChIKeyBYPYECVWGMTPLA-UHFFFAOYSA-N
XLogP3.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[4-[(2-methoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 84594202
4-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674625
[4-[(2-methoxyphenyl)methoxy]piperidin-1-yl]-[(2S,3S)-2-methyloxan-3-yl]methanone
CID 129400331
[4-[(2-methoxyphenyl)methoxy]piperidin-1-yl]-[(2R,3S)-2-methyloxan-3-yl]methanone
CID 129400330
3-amino-1-[4-[(2-methoxyphenyl)methoxy]piperidin-1-yl]butan-1-one
CID 120873928
(4-methoxy-3-prop-2-enylphenyl)-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 91781151
[4-[6-[(2-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808984
N-[(1R)-1-cyclobutylethyl]-4-[(2-methoxyphenyl)methoxy]piperidine-1-carboxamide
CID 97160902
N-(1-cyclobutylethyl)-4-[(2-methoxyphenyl)methoxy]piperidine-1-carboxamide
CID 84593996
3-(4-ethylpiperidine-1-carbonyl)benzoic acid
CID 61421711
(4-phenylmethoxypiperidin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 55460591
N-[(2-methoxyphenyl)methyl]-3-(piperidine-1-carbonyl)benzamide
CID 109051991

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid (CID 120551630) is 3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid is COc1ccccc1COC1CCN(C(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid?
The InChIKey is BYPYECVWGMTPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-26-19-8-3-2-5-17(19)14-27-18-9-11-22(12-10-18)20(23)15-6-4-7-16(13-15)21(24)25/h2-8,13,18H,9-12,14H2,1H3,(H,24,25).
What are the key properties of 3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid?
3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid has a molecular weight of 369.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methoxyphenyl)methoxy]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 120551630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).