N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide

C26H25N3O3 — CID 127029133

About N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide

N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide (PubChem CID 127029133) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide
• PubChem CID: 127029133
• Molecular Formula: C26H25N3O3
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.19
• IUPAC Name: N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide
• SMILES: COc1ccc(-c2ccc(-c3ccc(/N=C(\N)c4ccccn4)cc3OC(C)C)o2)cc1
• InChI: InChI=1S/C26H25N3O3/c1-17(2)31-25-16-19(29-26(27)22-6-4-5-15-28-22)9-12-21(25)24-14-13-23(32-24)18-7-10-20(30-3)11-8-18/h4-17H,1-3H3,(H2,27,29)
• InChIKey: RTSMGKYQPOWLKH-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 82.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide?

The IUPAC name of N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide (CID 127029133) is N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide.

What is the SMILES notation for N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide?

The canonical SMILES for N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide is COc1ccc(-c2ccc(-c3ccc(/N=C(\N)c4ccccn4)cc3OC(C)C)o2)cc1.

What is the InChIKey of N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide?

The InChIKey is RTSMGKYQPOWLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-17(2)31-25-16-19(29-26(27)22-6-4-5-15-28-22)9-12-21(25)24-14-13-23(32-24)18-7-10-20(30-3)11-8-18/h4-17H,1-3H3,(H2,27,29).

What are the key properties of N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide?

N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide has a molecular weight of 427.50 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[5-(4-methoxyphenyl)furan-2-yl]-3-propan-2-yloxyphenyl]pyridine-2-carboximidamide is sourced from PubChem (CID 127029133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).