1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid

C22H27NO5 — CID 3934510

IUPAC1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cccc(C(c2cc(OC)ccc2OC)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C22H27NO5/c1-26-16-8-6-7-15(13-16)21(23-12-5-4-9-19(23)22(24)25)18-14-17(27-2)10-11-20(18)28-3/h6-8,10-11,13-14,19,21H,4-5,9,12H2,1-3H3,(H,24,25)
InChIKeyGJENRKBORJRSOT-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.74
Rot. Bonds7

About 1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3934510) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3934510
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cccc(C(c2cc(OC)ccc2OC)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C22H27NO5/c1-26-16-8-6-7-15(13-16)21(23-12-5-4-9-19(23)22(24)25)18-14-17(27-2)10-11-20(18)28-3/h6-8,10-11,13-14,19,21H,4-5,9,12H2,1-3H3,(H,24,25)
InChIKeyGJENRKBORJRSOT-UHFFFAOYSA-N
XLogP3.74
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,5-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4291328
1-[(5-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3362219
1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4027240
1-[(3-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5033524
1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5040339
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880
1-[(2,3-dimethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3966588
1-[(2,5-dimethoxyphenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
CID 5004191
1-[(4-fluorophenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3995411
1-[(5-fluoro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3946960

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3934510) is 1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1cccc(C(c2cc(OC)ccc2OC)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is GJENRKBORJRSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-26-16-8-6-7-15(13-16)21(23-12-5-4-9-19(23)22(24)25)18-14-17(27-2)10-11-20(18)28-3/h6-8,10-11,13-14,19,21H,4-5,9,12H2,1-3H3,(H,24,25).
What are the key properties of 1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3934510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).