1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid

C22H28N2O4 — CID 3327473

IUPAC1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(Cc2ccccn2)N2CCCC(C(=O)O)C2)ccc1OC
InChIInChI=1S/C22H28N2O4/c1-3-28-21-13-16(9-10-20(21)27-2)19(14-18-8-4-5-11-23-18)24-12-6-7-17(15-24)22(25)26/h4-5,8-11,13,17,19H,3,6-7,12,14-15H2,1-2H3,(H,25,26)
InChIKeyLHPROGREQKZBLS-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.57
Rot. Bonds8

About 1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid

1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid (PubChem CID 3327473) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
PubChem CID3327473
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(Cc2ccccn2)N2CCCC(C(=O)O)C2)ccc1OC
InChIInChI=1S/C22H28N2O4/c1-3-28-21-13-16(9-10-20(21)27-2)19(14-18-8-4-5-11-23-18)24-12-6-7-17(15-24)22(25)26/h4-5,8-11,13,17,19H,3,6-7,12,14-15H2,1-2H3,(H,25,26)
InChIKeyLHPROGREQKZBLS-UHFFFAOYSA-N
XLogP3.57
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-propan-2-ylphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
CID 5013701
1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
CID 5175669
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
CID 3930999
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309565
1-[(3-ethoxy-4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3616381
1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3329137
1-[1-(2,4-dichlorophenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
CID 3942959
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664904

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid (CID 3327473) is 1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid is CCOc1cc(C(Cc2ccccn2)N2CCCC(C(=O)O)C2)ccc1OC.
What is the InChIKey of 1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid?
The InChIKey is LHPROGREQKZBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-28-21-13-16(9-10-20(21)27-2)19(14-18-8-4-5-11-23-18)24-12-6-7-17(15-24)22(25)26/h4-5,8-11,13,17,19H,3,6-7,12,14-15H2,1-2H3,(H,25,26).
What are the key properties of 1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid?
1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3327473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).