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

C27H34N4O4 — CID 11488434

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

3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]benzamide (PubChem CID 11488434) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]benzamide
• PubChem CID: 11488434
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]benzamide
• SMILES: CCOc1cc(CCNC(=O)c2cccc(C[C@@H](C)NC[C@H](O)c3ccc(N)nc3)c2)ccc1O
• InChI: InChI=1S/C27H34N4O4/c1-3-35-25-15-19(7-9-23(25)32)11-12-29-27(34)21-6-4-5-20(14-21)13-18(2)30-17-24(33)22-8-10-26(28)31-16-22/h4-10,14-16,18,24,30,32-33H,3,11-13,17H2,1-2H3,(H2,28,31)(H,29,34)/t18-,24+/m1/s1
• InChIKey: RXUAFTFQOLCYMJ-KOSHJBKYSA-N
• XLogP: 2.99
• TPSA: 129.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]benzamide (CID 11488434) is 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]benzamide.

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

The canonical SMILES for 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]benzamide is CCOc1cc(CCNC(=O)c2cccc(C[C@@H](C)NC[C@H](O)c3ccc(N)nc3)c2)ccc1O.

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

The InChIKey is RXUAFTFQOLCYMJ-KOSHJBKYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-3-35-25-15-19(7-9-23(25)32)11-12-29-27(34)21-6-4-5-20(14-21)13-18(2)30-17-24(33)22-8-10-26(28)31-16-22/h4-10,14-16,18,24,30,32-33H,3,11-13,17H2,1-2H3,(H2,28,31)(H,29,34)/t18-,24+/m1/s1.

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

3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]benzamide has a molecular weight of 478.59 g/mol, XLogP of 2.99, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-N-[2-(3-ethoxy-4-hydroxyphenyl)ethyl]benzamide is sourced from PubChem (CID 11488434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).