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

C23H29NO6 — CID 4022902

IUPAC1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2ccc(OC)c(OC)c2)N2CCC(C(=O)O)CC2)c(OC)c1
InChIInChI=1S/C23H29NO6/c1-27-17-6-7-18(20(14-17)29-3)22(24-11-9-15(10-12-24)23(25)26)16-5-8-19(28-2)21(13-16)30-4/h5-8,13-15,22H,9-12H2,1-4H3,(H,25,26)
InChIKeyBKKUEWSISKQYRG-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.61
Rot. Bonds8

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

1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4022902) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4022902
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2ccc(OC)c(OC)c2)N2CCC(C(=O)O)CC2)c(OC)c1
InChIInChI=1S/C23H29NO6/c1-27-17-6-7-18(20(14-17)29-3)22(24-11-9-15(10-12-24)23(25)26)16-5-8-19(28-2)21(13-16)30-4/h5-8,13-15,22H,9-12H2,1-4H3,(H,25,26)
InChIKeyBKKUEWSISKQYRG-UHFFFAOYSA-N
XLogP3.61
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3567444
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[(2,4-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4015353
1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3927621
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912641
1-[(4-methoxyphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3524719
1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5027828
1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4242263
1-[(2,5-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3877249
1-[(2,5-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3281200
1-[(3,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 5032483

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 4022902) is 1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(C(c2ccc(OC)c(OC)c2)N2CCC(C(=O)O)CC2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is BKKUEWSISKQYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-27-17-6-7-18(20(14-17)29-3)22(24-11-9-15(10-12-24)23(25)26)16-5-8-19(28-2)21(13-16)30-4/h5-8,13-15,22H,9-12H2,1-4H3,(H,25,26).
What are the key properties of 1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4022902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).