2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

C24H38F3N5O3 — CID 90915476

About 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide

2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 90915476) has the molecular formula C24H38F3N5O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 90915476
• Molecular Formula: C24H38F3N5O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.29
• IUPAC Name: 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: [H]/N=C(\C(=O)NCC(F)(F)F)N(C1CCC(N(CC)CC)CC1)C(N)c1cc(C(C)C)c(O)cc1O
• InChI: InChI=1S/C24H38F3N5O3/c1-5-31(6-2)15-7-9-16(10-8-15)32(22(29)23(35)30-13-24(25,26)27)21(28)18-11-17(14(3)4)19(33)12-20(18)34/h11-12,14-16,21,29,33-34H,5-10,13,28H2,1-4H3,(H,30,35)/b29-22+
• InChIKey: XFUDDTAOWRDHMS-QUPMIFSKSA-N
• XLogP: 3.79
• TPSA: 125.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide (CID 90915476) is 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is [H]/N=C(\C(=O)NCC(F)(F)F)N(C1CCC(N(CC)CC)CC1)C(N)c1cc(C(C)C)c(O)cc1O.

What is the InChIKey of 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is XFUDDTAOWRDHMS-QUPMIFSKSA-N. The full InChI is InChI=1S/C24H38F3N5O3/c1-5-31(6-2)15-7-9-16(10-8-15)32(22(29)23(35)30-13-24(25,26)27)21(28)18-11-17(14(3)4)19(33)12-20(18)34/h11-12,14-16,21,29,33-34H,5-10,13,28H2,1-4H3,(H,30,35)/b29-22+.

What are the key properties of 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide?

2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 501.59 g/mol, XLogP of 3.79, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 90915476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).