1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid

C22H27NO4 — CID 4014045

IUPAC1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(OC)c1C(c1cccc(C)c1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C22H27NO4/c1-15-7-4-8-16(13-15)21(23-12-6-9-17(14-23)22(24)25)20-18(26-2)10-5-11-19(20)27-3/h4-5,7-8,10-11,13,17,21H,6,9,12,14H2,1-3H3,(H,24,25)
InChIKeyMFWYRMSQXFMWIW-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.90
Rot. Bonds6

About 1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid

1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4014045) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4014045
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc(OC)c1C(c1cccc(C)c1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C22H27NO4/c1-15-7-4-8-16(13-15)21(23-12-6-9-17(14-23)22(24)25)20-18(26-2)10-5-11-19(20)27-3/h4-5,7-8,10-11,13,17,21H,6,9,12,14H2,1-3H3,(H,24,25)
InChIKeyMFWYRMSQXFMWIW-UHFFFAOYSA-N
XLogP3.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3955631
1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4242446
1-[(3-methylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 4013318
1-[(2,6-dimethoxyphenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4022024
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395
1-[1-benzothiophen-3-yl-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3952628
1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4672401

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 4014045) is 1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid is COc1cccc(OC)c1C(c1cccc(C)c1)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is MFWYRMSQXFMWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15-7-4-8-16(13-15)21(23-12-6-9-17(14-23)22(24)25)20-18(26-2)10-5-11-19(20)27-3/h4-5,7-8,10-11,13,17,21H,6,9,12,14H2,1-3H3,(H,24,25).
What are the key properties of 1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 369.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4014045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).