2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide

C25H29ClN4O3 — CID 11363371

About 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide

2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide (PubChem CID 11363371) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide
• PubChem CID: 11363371
• Molecular Formula: C25H29ClN4O3
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.19
• IUPAC Name: 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide
• SMILES: CC(C)(Cc1cccc(CC(=O)Nc2ccc(O)cc2Cl)c1)NC[C@H](O)c1ccc(N)nc1
• InChI: InChI=1S/C25H29ClN4O3/c1-25(2,29-15-22(32)18-6-9-23(27)28-14-18)13-17-5-3-4-16(10-17)11-24(33)30-21-8-7-19(31)12-20(21)26/h3-10,12,14,22,29,31-32H,11,13,15H2,1-2H3,(H2,27,28)(H,30,33)/t22-/m0/s1
• InChIKey: YSMQNXNKVKMIEO-QFIPXVFZSA-N
• XLogP: 3.85
• TPSA: 120.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.99
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide (CID 11363371) is 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide.

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

The canonical SMILES for 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide is CC(C)(Cc1cccc(CC(=O)Nc2ccc(O)cc2Cl)c1)NC[C@H](O)c1ccc(N)nc1.

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

The InChIKey is YSMQNXNKVKMIEO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-25(2,29-15-22(32)18-6-9-23(27)28-14-18)13-17-5-3-4-16(10-17)11-24(33)30-21-8-7-19(31)12-20(21)26/h3-10,12,14,22,29,31-32H,11,13,15H2,1-2H3,(H2,27,28)(H,30,33)/t22-/m0/s1.

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

2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide has a molecular weight of 468.99 g/mol, XLogP of 3.85, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(2-chloro-4-hydroxyphenyl)acetamide is sourced from PubChem (CID 11363371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).