2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide

C27H30Cl2N4O3 — CID 59846817

About 2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide

2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide (PubChem CID 59846817) has the molecular formula C27H30Cl2N4O3 and a molecular weight of 529.47 g/mol. Its IUPAC name is 2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide
• PubChem CID: 59846817
• Molecular Formula: C27H30Cl2N4O3
• Molecular Weight: 529.47 g/mol
• Exact Mass: 528.17
• IUPAC Name: 2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide
• SMILES: [H]/N=C(\N)COc1ccc(OC(C)(C)C(=O)NC(C)C(Cc2ccc(Cl)cc2)c2cccc(Cl)c2)nc1
• InChI: InChI=1S/C27H30Cl2N4O3/c1-17(23(19-5-4-6-21(29)14-19)13-18-7-9-20(28)10-8-18)33-26(34)27(2,3)36-25-12-11-22(15-32-25)35-16-24(30)31/h4-12,14-15,17,23H,13,16H2,1-3H3,(H3,30,31)(H,33,34)
• InChIKey: SQPRGYIXLKRODO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 110.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide (CID 59846817) is 2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide is [H]/N=C(\N)COc1ccc(OC(C)(C)C(=O)NC(C)C(Cc2ccc(Cl)cc2)c2cccc(Cl)c2)nc1.

What is the InChIKey of 2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide?

The InChIKey is SQPRGYIXLKRODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3/c1-17(23(19-5-4-6-21(29)14-19)13-18-7-9-20(28)10-8-18)33-26(34)27(2,3)36-25-12-11-22(15-32-25)35-16-24(30)31/h4-12,14-15,17,23H,13,16H2,1-3H3,(H3,30,31)(H,33,34).

What are the key properties of 2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide?

2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide has a molecular weight of 529.47 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-amino-2-iminoethoxy)-2-pyridinyl]oxy]-N-[3-(3-chlorophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 59846817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).