1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid

C22H28N2O4 — CID 3512892

IUPAC1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
SMILESCCc1ccc(C(c2cccc(OC)c2OC)N2CCC(C(=O)O)CC2)nc1
InChIInChI=1S/C22H28N2O4/c1-4-15-8-9-18(23-14-15)20(24-12-10-16(11-13-24)22(25)26)17-6-5-7-19(27-2)21(17)28-3/h5-9,14,16,20H,4,10-13H2,1-3H3,(H,25,26)
InChIKeyMHSPSAGCYJASLZ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.55
Rot. Bonds7

About 1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid

1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3512892) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
PubChem CID3512892
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
SMILESCCc1ccc(C(c2cccc(OC)c2OC)N2CCC(C(=O)O)CC2)nc1
InChIInChI=1S/C22H28N2O4/c1-4-15-8-9-18(23-14-15)20(24-12-10-16(11-13-24)22(25)26)17-6-5-7-19(27-2)21(17)28-3/h5-9,14,16,20H,4,10-13H2,1-3H3,(H,25,26)
InChIKeyMHSPSAGCYJASLZ-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442672
1-[(2,3-dimethoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxylic acid
CID 3949062
1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3600739
1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354
1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3347504
1-[(5-chloro-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4007613
1-[(2,3-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241750
1-[(2,3-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 3634513
1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3872440
1-[(5-ethyl-2-pyridinyl)-quinolin-3-ylmethyl]piperidine-4-carboxylic acid
CID 3953500
1-[(2,3-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3679806
1-[(3,4-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3673756

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid (CID 3512892) is 1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid is CCc1ccc(C(c2cccc(OC)c2OC)N2CCC(C(=O)O)CC2)nc1.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is MHSPSAGCYJASLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-15-8-9-18(23-14-15)20(24-12-10-16(11-13-24)22(25)26)17-6-5-7-19(27-2)21(17)28-3/h5-9,14,16,20H,4,10-13H2,1-3H3,(H,25,26).
What are the key properties of 1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid?
1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3512892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).