2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide

C28H36N4O2 — CID 69221540

About 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide

2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide (PubChem CID 69221540) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide
• PubChem CID: 69221540
• Molecular Formula: C28H36N4O2
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.28
• IUPAC Name: 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide
• SMILES: Cc1ccc(CNC(=O)Cc2cccc(CC(C)(C)NC[C@@H](O)c3ccc(N)nc3)c2)cc1C
• InChI: InChI=1S/C28H36N4O2/c1-19-8-9-23(12-20(19)2)16-31-27(34)14-21-6-5-7-22(13-21)15-28(3,4)32-18-25(33)24-10-11-26(29)30-17-24/h5-13,17,25,32-33H,14-16,18H2,1-4H3,(H2,29,30)(H,31,34)/t25-/m1/s1
• InChIKey: KLJXQQGRQKJFCX-RUZDIDTESA-N
• XLogP: 3.78
• TPSA: 100.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide?

The IUPAC name of 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide (CID 69221540) is 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide?

The canonical SMILES for 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cc2cccc(CC(C)(C)NC[C@@H](O)c3ccc(N)nc3)c2)cc1C.

What is the InChIKey of 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide?

The InChIKey is KLJXQQGRQKJFCX-RUZDIDTESA-N. The full InChI is InChI=1S/C28H36N4O2/c1-19-8-9-23(12-20(19)2)16-31-27(34)14-21-6-5-7-22(13-21)15-28(3,4)32-18-25(33)24-10-11-26(29)30-17-24/h5-13,17,25,32-33H,14-16,18H2,1-4H3,(H2,29,30)(H,31,34)/t25-/m1/s1.

What are the key properties of 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide?

2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide has a molecular weight of 460.62 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide is sourced from PubChem (CID 69221540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).