2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

C27H38N4O2 — CID 135896337

About 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 135896337) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• PubChem CID: 135896337
• Molecular Formula: C27H38N4O2
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.30
• IUPAC Name: 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
• SMILES: C=CCc1cccc(/C=N/NC(=O)CN(C)CCN(C)Cc2ccc(C(C)(C)C)cc2)c1O
• InChI: InChI=1S/C27H38N4O2/c1-7-9-22-10-8-11-23(26(22)33)18-28-29-25(32)20-31(6)17-16-30(5)19-21-12-14-24(15-13-21)27(2,3)4/h7-8,10-15,18,33H,1,9,16-17,19-20H2,2-6H3,(H,29,32)/b28-18+
• InChIKey: GBJNOBQFRAJPKM-MTDXEUNCSA-N
• XLogP: 3.93
• TPSA: 68.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 135896337) is 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(/C=N/NC(=O)CN(C)CCN(C)Cc2ccc(C(C)(C)C)cc2)c1O.

What is the InChIKey of 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

The InChIKey is GBJNOBQFRAJPKM-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-7-9-22-10-8-11-23(26(22)33)18-28-29-25(32)20-31(6)17-16-30(5)19-21-12-14-24(15-13-21)27(2,3)4/h7-8,10-15,18,33H,1,9,16-17,19-20H2,2-6H3,(H,29,32)/b28-18+.

What are the key properties of 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?

2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 450.63 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-tert-butylphenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135896337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).