2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid

C23H29FN2O4 — CID 110161358

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid
SMILESCOc1ccc(CCN(CC(=O)O)C2CCN(c3cccc(F)c3)CC2)cc1OC
InChIInChI=1S/C23H29FN2O4/c1-29-21-7-6-17(14-22(21)30-2)8-11-26(16-23(27)28)19-9-12-25(13-10-19)20-5-3-4-18(24)15-20/h3-7,14-15,19H,8-13,16H2,1-2H3,(H,27,28)
InChIKeyJCQAATBXZLRZCD-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.44
Rot. Bonds9

About 2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid

2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid (PubChem CID 110161358) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid
PubChem CID110161358
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid
SMILESCOc1ccc(CCN(CC(=O)O)C2CCN(c3cccc(F)c3)CC2)cc1OC
InChIInChI=1S/C23H29FN2O4/c1-29-21-7-6-17(14-22(21)30-2)8-11-26(16-23(27)28)19-9-12-25(13-10-19)20-5-3-4-18(24)15-20/h3-7,14-15,19H,8-13,16H2,1-2H3,(H,27,28)
InChIKeyJCQAATBXZLRZCD-UHFFFAOYSA-N
XLogP3.44
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-chlorophenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid
CID 110161320
2-[2-(3-fluorophenyl)ethyl-[1-(4-methylphenyl)piperidin-4-yl]amino]acetic acid
CID 110161312
2-[2-(4-chlorophenyl)ethyl-[1-(3-methoxyphenyl)piperidin-4-yl]amino]acetic acid
CID 110161321
2-[2-(2-fluorophenyl)ethyl-[1-(3-methylphenyl)piperidin-4-yl]amino]acetic acid
CID 175657128
2-[cyclopentyl-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39401965
2-[[1-(4-methoxyphenyl)piperidin-4-yl]-(3-phenylpropyl)amino]acetic acid
CID 110161331
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-fluorophenyl)-4,5-dihydroimidazole
CID 151050805
2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid
CID 142696090
1-(3-fluorophenyl)piperidine-4-carboxamide
CID 117008345
2-[(4-fluorophenyl)methyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]acetic acid
CID 110161354
3-[2-(3-chlorophenyl)ethyl-[1-(4-fluorophenyl)piperidin-4-yl]amino]propanoic acid
CID 110161343
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 51459921

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid (CID 110161358) is 2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid is COc1ccc(CCN(CC(=O)O)C2CCN(c3cccc(F)c3)CC2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid?
The InChIKey is JCQAATBXZLRZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-29-21-7-6-17(14-22(21)30-2)8-11-26(16-23(27)28)19-9-12-25(13-10-19)20-5-3-4-18(24)15-20/h3-7,14-15,19H,8-13,16H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid?
2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid has a molecular weight of 416.49 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 110161358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).