N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide

C28H31N5O2 — CID 5230861

About N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide

N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide (PubChem CID 5230861) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide.

Molecular Properties

• Compound Name: N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
• PubChem CID: 5230861
• Molecular Formula: C28H31N5O2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.25
• IUPAC Name: N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide
• SMILES: COc1cc(C=NN/C(=N\c2ccc(C)cc2)c2nc3ccccc3[nH]2)ccc1OCCC(C)C
• InChI: InChI=1S/C28H31N5O2/c1-19(2)15-16-35-25-14-11-21(17-26(25)34-4)18-29-33-28(30-22-12-9-20(3)10-13-22)27-31-23-7-5-6-8-24(23)32-27/h5-14,17-19H,15-16H2,1-4H3,(H,30,33)(H,31,32)
• InChIKey: LXVGQDUWWIPKCG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 83.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide?

The IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide (CID 5230861) is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide.

What is the SMILES notation for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide?

The canonical SMILES for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide is COc1cc(C=NN/C(=N\c2ccc(C)cc2)c2nc3ccccc3[nH]2)ccc1OCCC(C)C.

What is the InChIKey of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide?

The InChIKey is LXVGQDUWWIPKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-19(2)15-16-35-25-14-11-21(17-26(25)34-4)18-29-33-28(30-22-12-9-20(3)10-13-22)27-31-23-7-5-6-8-24(23)32-27/h5-14,17-19H,15-16H2,1-4H3,(H,30,33)(H,31,32).

What are the key properties of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide?

N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide has a molecular weight of 469.59 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-N'-(4-methylphenyl)-1H-benzimidazole-2-carboximidamide is sourced from PubChem (CID 5230861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).