1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

C22H26ClNO5 — CID 5018582

IUPAC1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccccc2Cl)N2CCCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C22H26ClNO5/c1-27-18-12-14(13-19(28-2)21(18)29-3)20(15-8-4-5-9-16(15)23)24-11-7-6-10-17(24)22(25)26/h4-5,8-9,12-13,17,20H,6-7,10-11H2,1-3H3,(H,25,26)
InChIKeySGEVXWMSTFTIJM-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.39
Rot. Bonds7

About 1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5018582) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5018582
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccccc2Cl)N2CCCCC2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C22H26ClNO5/c1-27-18-12-14(13-19(28-2)21(18)29-3)20(15-8-4-5-9-16(15)23)24-11-7-6-10-17(24)22(25)26/h4-5,8-9,12-13,17,20H,6-7,10-11H2,1-3H3,(H,25,26)
InChIKeySGEVXWMSTFTIJM-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4600263
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4038011
1-[(3,4-dichlorophenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3912118
1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5108886
1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949101
1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3944924
1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3682736
1-[quinolin-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3309289
1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3659958
1-[(4-ethylphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3427116
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5169999

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 5018582) is 1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1cc(C(c2ccccc2Cl)N2CCCCC2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is SGEVXWMSTFTIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-27-18-12-14(13-19(28-2)21(18)29-3)20(15-8-4-5-9-16(15)23)24-11-7-6-10-17(24)22(25)26/h4-5,8-9,12-13,17,20H,6-7,10-11H2,1-3H3,(H,25,26).
What are the key properties of 1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 419.91 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5018582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).