1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid

C22H28N2O4 — CID 3329137

IUPAC1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(c2ccc(C)cn2)N2CCCC(C(=O)O)C2)ccc1OC
InChIInChI=1S/C22H28N2O4/c1-4-28-20-12-16(8-10-19(20)27-3)21(18-9-7-15(2)13-23-18)24-11-5-6-17(14-24)22(25)26/h7-10,12-13,17,21H,4-6,11,14H2,1-3H3,(H,25,26)
InChIKeyNYITZTMCKJSKOI-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.68
Rot. Bonds7

About 1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid

1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3329137) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
PubChem CID3329137
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(C(c2ccc(C)cn2)N2CCCC(C(=O)O)C2)ccc1OC
InChIInChI=1S/C22H28N2O4/c1-4-28-20-12-16(8-10-19(20)27-3)21(18-9-7-15(2)13-23-18)24-11-5-6-17(14-24)22(25)26/h7-10,12-13,17,21H,4-6,11,14H2,1-3H3,(H,25,26)
InChIKeyNYITZTMCKJSKOI-UHFFFAOYSA-N
XLogP3.68
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(3-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 5036004
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(4-fluorophenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 4010829
1-[(3-ethoxy-4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3616381
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5228885
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3969691
1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664904
1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
CID 3327473
1-[(3-methoxy-4-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3887365

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid (CID 3329137) is 1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid is CCOc1cc(C(c2ccc(C)cn2)N2CCCC(C(=O)O)C2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is NYITZTMCKJSKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-28-20-12-16(8-10-19(20)27-3)21(18-9-7-15(2)13-23-18)24-11-5-6-17(14-24)22(25)26/h7-10,12-13,17,21H,4-6,11,14H2,1-3H3,(H,25,26).
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid?
1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3329137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).