1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid

C23H29NO4 — CID 3347504

IUPAC1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCc1ccc(C(c2c(OC)cccc2OC)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C23H29NO4/c1-4-16-8-10-17(11-9-16)22(24-14-12-18(13-15-24)23(25)26)21-19(27-2)6-5-7-20(21)28-3/h5-11,18,22H,4,12-15H2,1-3H3,(H,25,26)
InChIKeyCTMHRMHVEZTEGT-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.15
Rot. Bonds7

About 1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid

1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3347504) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3347504
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCc1ccc(C(c2c(OC)cccc2OC)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C23H29NO4/c1-4-16-8-10-17(11-9-16)22(24-14-12-18(13-15-24)23(25)26)21-19(27-2)6-5-7-20(21)28-3/h5-11,18,22H,4,12-15H2,1-3H3,(H,25,26)
InChIKeyCTMHRMHVEZTEGT-UHFFFAOYSA-N
XLogP4.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354
1-[(3,4-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3673756
1-[(2,5-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3877249
1-[(2,6-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
CID 4527953
1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5170728
1-[(3-chlorophenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3954071
1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4019790
1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3600739
1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4216730
1-[(2,6-dimethoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxylic acid
CID 3948201
1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 3512892
1-[(2,6-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241868

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid (CID 3347504) is 1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid is CCc1ccc(C(c2c(OC)cccc2OC)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is CTMHRMHVEZTEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-4-16-8-10-17(11-9-16)22(24-14-12-18(13-15-24)23(25)26)21-19(27-2)6-5-7-20(21)28-3/h5-11,18,22H,4,12-15H2,1-3H3,(H,25,26).
What are the key properties of 1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid?
1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3347504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).