1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid

C22H26ClNO5 — CID 4039346

IUPAC1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(c2ccc(Cl)cc2)N2CCC(C(=O)O)CC2)cc(OC)c1OC
InChIInChI=1S/C22H26ClNO5/c1-27-18-12-16(13-19(28-2)21(18)29-3)20(14-4-6-17(23)7-5-14)24-10-8-15(9-11-24)22(25)26/h4-7,12-13,15,20H,8-11H2,1-3H3,(H,25,26)
InChIKeyIQYOQHDTBMPXTC-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.25
Rot. Bonds7

About 1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4039346) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4039346
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(C(c2ccc(Cl)cc2)N2CCC(C(=O)O)CC2)cc(OC)c1OC
InChIInChI=1S/C22H26ClNO5/c1-27-18-12-16(13-19(28-2)21(18)29-3)20(14-4-6-17(23)7-5-14)24-10-8-15(9-11-24)22(25)26/h4-7,12-13,15,20H,8-11H2,1-3H3,(H,25,26)
InChIKeyIQYOQHDTBMPXTC-UHFFFAOYSA-N
XLogP4.25
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5177950
1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4309563
1-[1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309568
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4000886
1-[(5-chloro-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4007613
1-[(3-methylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3345216
1-[quinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3995629
1-[(3,4-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3673756
1-[(3,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 5032483
1-[(5-chloro-2-methoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4620642
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662189
1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662193

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 4039346) is 1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1cc(C(c2ccc(Cl)cc2)N2CCC(C(=O)O)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is IQYOQHDTBMPXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-27-18-12-16(13-19(28-2)21(18)29-3)20(14-4-6-17(23)7-5-14)24-10-8-15(9-11-24)22(25)26/h4-7,12-13,15,20H,8-11H2,1-3H3,(H,25,26).
What are the key properties of 1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 419.91 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4039346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).