5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide

C29H36N4O4+2 — CID 4748808

About 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide

5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide (PubChem CID 4748808) has the molecular formula C29H36N4O4+2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide
• PubChem CID: 4748808
• Molecular Formula: C29H36N4O4+2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide
• SMILES: Cc1ccc(C(C)C)c(OCc2ccc(C(=O)Nc3[nH]c4ccccc4[n+]3CC[NH+]3CCOCC3)o2)c1
• InChI: InChI=1S/C29H34N4O4/c1-20(2)23-10-8-21(3)18-27(23)36-19-22-9-11-26(37-22)28(34)31-29-30-24-6-4-5-7-25(24)33(29)13-12-32-14-16-35-17-15-32/h4-11,18,20H,12-17,19H2,1-3H3,(H,30,31,34)/p+2
• InChIKey: AQWABBYWKFCHKN-UHFFFAOYSA-P
• XLogP: 3.23
• TPSA: 84.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide?

The IUPAC name of 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide (CID 4748808) is 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide?

The canonical SMILES for 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide is Cc1ccc(C(C)C)c(OCc2ccc(C(=O)Nc3[nH]c4ccccc4[n+]3CC[NH+]3CCOCC3)o2)c1.

What is the InChIKey of 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide?

The InChIKey is AQWABBYWKFCHKN-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H34N4O4/c1-20(2)23-10-8-21(3)18-27(23)36-19-22-9-11-26(37-22)28(34)31-29-30-24-6-4-5-7-25(24)33(29)13-12-32-14-16-35-17-15-32/h4-11,18,20H,12-17,19H2,1-3H3,(H,30,31,34)/p+2.

What are the key properties of 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide?

5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide has a molecular weight of 504.63 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[3-(2-morpholin-4-ium-4-ylethyl)-1H-benzimidazol-3-ium-2-yl]furan-2-carboxamide is sourced from PubChem (CID 4748808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).