2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid

C27H30N4O5 — CID 118366237

About 2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid

2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid (PubChem CID 118366237) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid
• PubChem CID: 118366237
• Molecular Formula: C27H30N4O5
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.22
• IUPAC Name: 2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid
• SMILES: CCOc1ccccc1OC1CCCN(c2ncc(C(=O)NCc3ccccc3CC(=O)O)cn2)C1
• InChI: InChI=1S/C27H30N4O5/c1-2-35-23-11-5-6-12-24(23)36-22-10-7-13-31(18-22)27-29-16-21(17-30-27)26(34)28-15-20-9-4-3-8-19(20)14-25(32)33/h3-6,8-9,11-12,16-17,22H,2,7,10,13-15,18H2,1H3,(H,28,34)(H,32,33)
• InChIKey: JEKSHYGRGCDDHG-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid?

The IUPAC name of 2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid (CID 118366237) is 2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid is CCOc1ccccc1OC1CCCN(c2ncc(C(=O)NCc3ccccc3CC(=O)O)cn2)C1.

What is the InChIKey of 2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid?

The InChIKey is JEKSHYGRGCDDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-2-35-23-11-5-6-12-24(23)36-22-10-7-13-31(18-22)27-29-16-21(17-30-27)26(34)28-15-20-9-4-3-8-19(20)14-25(32)33/h3-6,8-9,11-12,16-17,22H,2,7,10,13-15,18H2,1H3,(H,28,34)(H,32,33).

What are the key properties of 2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid?

2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid has a molecular weight of 490.56 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 118366237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).