2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid

C26H35N3O4 — CID 74418925

IUPAC2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(CC(=O)N2CCC(CC(=O)O)C(CCN(C)CCc3ccccn3)C2)cc1
InChIInChI=1S/C26H35N3O4/c1-28(15-12-23-5-3-4-13-27-23)14-10-22-19-29(16-11-21(22)18-26(31)32)25(30)17-20-6-8-24(33-2)9-7-20/h3-9,13,21-22H,10-12,14-19H2,1-2H3,(H,31,32)
InChIKeyDAVFDQZFMUIGLF-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.14
Rot. Bonds11

About 2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid

2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid (PubChem CID 74418925) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid
PubChem CID74418925
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(CC(=O)N2CCC(CC(=O)O)C(CCN(C)CCc3ccccn3)C2)cc1
InChIInChI=1S/C26H35N3O4/c1-28(15-12-23-5-3-4-13-27-23)14-10-22-19-29(16-11-21(22)18-26(31)32)25(30)17-20-6-8-24(33-2)9-7-20/h3-9,13,21-22H,10-12,14-19H2,1-2H3,(H,31,32)
InChIKeyDAVFDQZFMUIGLF-UHFFFAOYSA-N
XLogP3.14
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 163021146
2-[1-(cyclobutanecarbonyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid
CID 74418927
2-(4-methoxyphenyl)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984539
2-[3-[2-(N-methylanilino)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74577054
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 163063461
1-[4-(dimethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110866811
1-[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95809910
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid
CID 70172735
2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74577053
2-[4-[2-(4-methoxyphenyl)acetyl]morpholin-2-yl]acetic acid
CID 66434960
2-[1-acetyl-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74419182

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid (CID 74418925) is 2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid is COc1ccc(CC(=O)N2CCC(CC(=O)O)C(CCN(C)CCc3ccccn3)C2)cc1.
What is the InChIKey of 2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is DAVFDQZFMUIGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-28(15-12-23-5-3-4-13-27-23)14-10-22-19-29(16-11-21(22)18-26(31)32)25(30)17-20-6-8-24(33-2)9-7-20/h3-9,13,21-22H,10-12,14-19H2,1-2H3,(H,31,32).
What are the key properties of 2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid?
2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 453.58 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 74418925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).