2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide

C26H36FN5O4 — CID 90898707

About 2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide

2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide (PubChem CID 90898707) has the molecular formula C26H36FN5O4 and a molecular weight of 501.60 g/mol. Its IUPAC name is 2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide.

Molecular Properties

• Compound Name: 2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide
• PubChem CID: 90898707
• Molecular Formula: C26H36FN5O4
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.28
• IUPAC Name: 2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide
• SMILES: [H]/N=C(\C(=O)NCC)N(c1ccc(CN2CCOCC2)cc1F)C(N)c1cc(C(C)C)c(OC)cc1O
• InChI: InChI=1S/C26H36FN5O4/c1-5-30-26(34)25(29)32(24(28)19-13-18(16(2)3)23(35-4)14-22(19)33)21-7-6-17(12-20(21)27)15-31-8-10-36-11-9-31/h6-7,12-14,16,24,29,33H,5,8-11,15,28H2,1-4H3,(H,30,34)/b29-25+
• InChIKey: DOCCFXJEAMGDGJ-XLVZBRSZSA-N
• XLogP: 3.07
• TPSA: 124.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide?

The IUPAC name of 2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide (CID 90898707) is 2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide.

What is the SMILES notation for 2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide?

The canonical SMILES for 2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide is [H]/N=C(\C(=O)NCC)N(c1ccc(CN2CCOCC2)cc1F)C(N)c1cc(C(C)C)c(OC)cc1O.

What is the InChIKey of 2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide?

The InChIKey is DOCCFXJEAMGDGJ-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H36FN5O4/c1-5-30-26(34)25(29)32(24(28)19-13-18(16(2)3)23(35-4)14-22(19)33)21-7-6-17(12-20(21)27)15-31-8-10-36-11-9-31/h6-7,12-14,16,24,29,33H,5,8-11,15,28H2,1-4H3,(H,30,34)/b29-25+.

What are the key properties of 2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide?

2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide has a molecular weight of 501.60 g/mol, XLogP of 3.07, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-2-fluoro-4-(morpholin-4-ylmethyl)anilino]-N-ethyl-2-iminoacetamide is sourced from PubChem (CID 90898707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).