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

C22H27NO5 — CID 4272809

IUPAC1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C(c2ccc(OC)c(OC)c2)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C22H27NO5/c1-26-18-8-4-6-15(12-18)21(23-11-5-7-17(14-23)22(24)25)16-9-10-19(27-2)20(13-16)28-3/h4,6,8-10,12-13,17,21H,5,7,11,14H2,1-3H3,(H,24,25)
InChIKeySNUKDIPTENZERN-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.60
Rot. Bonds7

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

1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4272809) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4272809
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(C(c2ccc(OC)c(OC)c2)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C22H27NO5/c1-26-18-8-4-6-15(12-18)21(23-11-5-7-17(14-23)22(24)25)16-9-10-19(27-2)20(13-16)28-3/h4,6,8-10,12-13,17,21H,5,7,11,14H2,1-3H3,(H,24,25)
InChIKeySNUKDIPTENZERN-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-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3638795
1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3969691
1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4991113
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583
1-[1-benzothiophen-2-yl-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4279685
1-[(3-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 5036004
1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4672401
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4272809) is 1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cccc(C(c2ccc(OC)c(OC)c2)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is SNUKDIPTENZERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-26-18-8-4-6-15(12-18)21(23-11-5-7-17(14-23)22(24)25)16-9-10-19(27-2)20(13-16)28-3/h4,6,8-10,12-13,17,21H,5,7,11,14H2,1-3H3,(H,24,25).
What are the key properties of 1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-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)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4272809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).