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

C23H29NO4 — CID 4241750

IUPAC1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(C(c2ccc(C)cc2C)N2CCC(C(=O)O)CC2)c1OC
InChIInChI=1S/C23H29NO4/c1-15-8-9-18(16(2)14-15)21(24-12-10-17(11-13-24)23(25)26)19-6-5-7-20(27-3)22(19)28-4/h5-9,14,17,21H,10-13H2,1-4H3,(H,25,26)
InChIKeyJLISJBFCODKOOK-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.21
Rot. Bonds6

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

1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4241750) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4241750
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(C(c2ccc(C)cc2C)N2CCC(C(=O)O)CC2)c1OC
InChIInChI=1S/C23H29NO4/c1-15-8-9-18(16(2)14-15)21(24-12-10-17(11-13-24)23(25)26)19-6-5-7-20(27-3)22(19)28-4/h5-9,14,17,21H,10-13H2,1-4H3,(H,25,26)
InChIKeyJLISJBFCODKOOK-UHFFFAOYSA-N
XLogP4.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dimethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3566266
1-[(2,6-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241868
1-[(5-chloro-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4007613
1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4019790
1-[(2,3-dimethoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxylic acid
CID 3949062
1-[(2,3-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 3634513
1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3872440
1-[(2,3-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3679806
1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3600739
1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid
CID 5036000
1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 3512892
1-[(2,6-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 4311500

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid (CID 4241750) is 1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid is COc1cccc(C(c2ccc(C)cc2C)N2CCC(C(=O)O)CC2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is JLISJBFCODKOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-15-8-9-18(16(2)14-15)21(24-12-10-17(11-13-24)23(25)26)19-6-5-7-20(27-3)22(19)28-4/h5-9,14,17,21H,10-13H2,1-4H3,(H,25,26).
What are the key properties of 1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid?
1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4241750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).