N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine

C24H23N5O4 — CID 110511895

About N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine

N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine (PubChem CID 110511895) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine
• PubChem CID: 110511895
• Molecular Formula: C24H23N5O4
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.18
• IUPAC Name: N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine
• SMILES: COc1cc(/C=N\Nc2nc3ccc(C)cc3[nH]2)cc([N+](=O)[O-])c1OCc1cccc(C)c1
• InChI: InChI=1S/C24H23N5O4/c1-15-5-4-6-17(9-15)14-33-23-21(29(30)31)11-18(12-22(23)32-3)13-25-28-24-26-19-8-7-16(2)10-20(19)27-24/h4-13H,14H2,1-3H3,(H2,26,27,28)/b25-13-
• InChIKey: FLSYSIHIWIWKJT-MXAYSNPKSA-N
• XLogP: 5.12
• TPSA: 114.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine?

The IUPAC name of N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine (CID 110511895) is N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine.

What is the SMILES notation for N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine?

The canonical SMILES for N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine is COc1cc(/C=N\Nc2nc3ccc(C)cc3[nH]2)cc([N+](=O)[O-])c1OCc1cccc(C)c1.

What is the InChIKey of N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine?

The InChIKey is FLSYSIHIWIWKJT-MXAYSNPKSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-15-5-4-6-17(9-15)14-33-23-21(29(30)31)11-18(12-22(23)32-3)13-25-28-24-26-19-8-7-16(2)10-20(19)27-24/h4-13H,14H2,1-3H3,(H2,26,27,28)/b25-13-.

What are the key properties of N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine?

N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine has a molecular weight of 445.48 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-6-methyl-1H-benzimidazol-2-amine is sourced from PubChem (CID 110511895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).