1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid

C22H27NO5 — CID 4283453

IUPAC1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2ccccc2OC)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C22H27NO5/c1-26-18-7-5-4-6-17(18)21(23-12-10-15(11-13-23)22(24)25)16-8-9-19(27-2)20(14-16)28-3/h4-9,14-15,21H,10-13H2,1-3H3,(H,24,25)
InChIKeyACBXRDWUSUZMNG-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.60
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4283453) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4283453
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2ccccc2OC)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C22H27NO5/c1-26-18-7-5-4-6-17(18)21(23-12-10-15(11-13-23)22(24)25)16-8-9-19(27-2)20(14-16)28-3/h4-9,14-15,21H,10-13H2,1-3H3,(H,24,25)
InChIKeyACBXRDWUSUZMNG-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4022902
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3359268
1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354
1-[(3-ethoxy-4-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4259060
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390
1-[(3,4-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3673756
1-[(3,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 5032483
1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4539522
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3295348
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3975318
1-[(3-ethoxy-4-methoxyphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid
CID 3877248
1-[(2,4-dimethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3566266

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 4283453) is 1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(C(c2ccccc2OC)N2CCC(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is ACBXRDWUSUZMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-26-18-7-5-4-6-17(18)21(23-12-10-15(11-13-23)22(24)25)16-8-9-19(27-2)20(14-16)28-3/h4-9,14-15,21H,10-13H2,1-3H3,(H,24,25).
What are the key properties of 1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4283453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).