2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide

C28H36N4O4 — CID 11167794

About 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide

2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide (PubChem CID 11167794) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide
• PubChem CID: 11167794
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide
• SMILES: CCOc1cc(CCNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3ccc(N)nc3)c2)ccc1O
• InChI: InChI=1S/C28H36N4O4/c1-3-36-26-15-20(7-9-24(26)33)11-12-30-28(35)16-22-6-4-5-21(14-22)13-19(2)31-18-25(34)23-8-10-27(29)32-17-23/h4-10,14-15,17,19,25,31,33-34H,3,11-13,16,18H2,1-2H3,(H2,29,32)(H,30,35)/t19-,25+/m1/s1
• InChIKey: BOBQZGKXKNTVCI-CLOONOSVSA-N
• XLogP: 2.92
• TPSA: 129.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide (CID 11167794) is 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide is CCOc1cc(CCNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3ccc(N)nc3)c2)ccc1O.

What is the InChIKey of 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide?

The InChIKey is BOBQZGKXKNTVCI-CLOONOSVSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-3-36-26-15-20(7-9-24(26)33)11-12-30-28(35)16-22-6-4-5-21(14-22)13-19(2)31-18-25(34)23-8-10-27(29)32-17-23/h4-10,14-15,17,19,25,31,33-34H,3,11-13,16,18H2,1-2H3,(H2,29,32)(H,30,35)/t19-,25+/m1/s1.

What are the key properties of 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide?

2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide has a molecular weight of 492.62 g/mol, XLogP of 2.92, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]acetamide is sourced from PubChem (CID 11167794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).