(E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

C28H29N3O2 — CID 144770692

About (E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 144770692) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 144770692
• Molecular Formula: C28H29N3O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.23
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Cc1ccc(-c2cc(C(C)(C)C)c3oc(CNC(=O)/C=C/c4ccc(N)nc4)cc3c2)cc1
• InChI: InChI=1S/C28H29N3O2/c1-18-5-9-20(10-6-18)21-13-22-14-23(33-27(22)24(15-21)28(2,3)4)17-31-26(32)12-8-19-7-11-25(29)30-16-19/h5-16H,17H2,1-4H3,(H2,29,30)(H,31,32)/b12-8+
• InChIKey: COILCFSICQNFHX-XYOKQWHBSA-N
• XLogP: 6.01
• TPSA: 81.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 144770692) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Cc1ccc(-c2cc(C(C)(C)C)c3oc(CNC(=O)/C=C/c4ccc(N)nc4)cc3c2)cc1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is COILCFSICQNFHX-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-18-5-9-20(10-6-18)21-13-22-14-23(33-27(22)24(15-21)28(2,3)4)17-31-26(32)12-8-19-7-11-25(29)30-16-19/h5-16H,17H2,1-4H3,(H2,29,30)(H,31,32)/b12-8+.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?

(E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 439.56 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[7-tert-butyl-5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 144770692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).