3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine

C25H23N5O — CID 163533152

IUPAC3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine
SMILESCc1cccc2ccc(Oc3ccc(CNc4nc5ccc(N)cc5n4C)cc3)nc12
InChIInChI=1S/C25H23N5O/c1-16-4-3-5-18-8-13-23(29-24(16)18)31-20-10-6-17(7-11-20)15-27-25-28-21-12-9-19(26)14-22(21)30(25)2/h3-14H,15,26H2,1-2H3,(H,27,28)
InChIKeyDURVFYRZQJMHQB-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.42
Rot. Bonds5

About 3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine

3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine (PubChem CID 163533152) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine.

Molecular Properties

Compound Name3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine
PubChem CID163533152
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine
SMILESCc1cccc2ccc(Oc3ccc(CNc4nc5ccc(N)cc5n4C)cc3)nc12
InChIInChI=1S/C25H23N5O/c1-16-4-3-5-18-8-13-23(29-24(16)18)31-20-10-6-17(7-11-20)15-27-25-28-21-12-9-19(26)14-22(21)30(25)2/h3-14H,15,26H2,1-2H3,(H,27,28)
InChIKeyDURVFYRZQJMHQB-UHFFFAOYSA-N
XLogP5.42
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine?
The IUPAC name of 3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine (CID 163533152) is 3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine.
What is the SMILES notation for 3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine?
The canonical SMILES for 3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine is Cc1cccc2ccc(Oc3ccc(CNc4nc5ccc(N)cc5n4C)cc3)nc12.
What is the InChIKey of 3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine?
The InChIKey is DURVFYRZQJMHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-16-4-3-5-18-8-13-23(29-24(16)18)31-20-10-6-17(7-11-20)15-27-25-28-21-12-9-19(26)14-22(21)30(25)2/h3-14H,15,26H2,1-2H3,(H,27,28).
What are the key properties of 3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine?
3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine has a molecular weight of 409.49 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-N-[[4-(8-methylquinolin-2-yl)oxyphenyl]methyl]benzimidazole-2,5-diamine is sourced from PubChem (CID 163533152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).