4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide

C29H33FN6O3 — CID 68813753

About 4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide

4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide (PubChem CID 68813753) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is 4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide
• PubChem CID: 68813753
• Molecular Formula: C29H33FN6O3
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.26
• IUPAC Name: 4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(N(Cc2nc(-c3ccccc3OC)nn2C)c2cc(OCC)cc(OC(C)C)c2F)cc1
• InChI: InChI=1S/C29H33FN6O3/c1-6-38-21-15-23(27(30)25(16-21)39-18(2)3)36(20-13-11-19(12-14-20)28(31)32)17-26-33-29(34-35(26)4)22-9-7-8-10-24(22)37-5/h7-16,18H,6,17H2,1-5H3,(H3,31,32)
• InChIKey: ZQCPXRFCZHFLPE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 111.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide?

The IUPAC name of 4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide (CID 68813753) is 4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide.

What is the SMILES notation for 4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide?

The canonical SMILES for 4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(Cc2nc(-c3ccccc3OC)nn2C)c2cc(OCC)cc(OC(C)C)c2F)cc1.

What is the InChIKey of 4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide?

The InChIKey is ZQCPXRFCZHFLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-6-38-21-15-23(27(30)25(16-21)39-18(2)3)36(20-13-11-19(12-14-20)28(31)32)17-26-33-29(34-35(26)4)22-9-7-8-10-24(22)37-5/h7-16,18H,6,17H2,1-5H3,(H3,31,32).

What are the key properties of 4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide?

4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide has a molecular weight of 532.62 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-ethoxy-2-fluoro-N-[[5-(2-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-yloxyanilino]benzenecarboximidamide is sourced from PubChem (CID 68813753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).