3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine

C26H29N3O — CID 67701938

IUPAC3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCc1cccc(-c2nc3c(Cc4ccccc4)cc(OCCCN(C)C)cc3[nH]2)c1
InChIInChI=1S/C26H29N3O/c1-19-9-7-12-21(15-19)26-27-24-18-23(30-14-8-13-29(2)3)17-22(25(24)28-26)16-20-10-5-4-6-11-20/h4-7,9-12,15,17-18H,8,13-14,16H2,1-3H3,(H,27,28)
InChIKeyJRNLIQBJMFJUBW-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.46
Rot. Bonds8

About 3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 67701938) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
PubChem CID67701938
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCc1cccc(-c2nc3c(Cc4ccccc4)cc(OCCCN(C)C)cc3[nH]2)c1
InChIInChI=1S/C26H29N3O/c1-19-9-7-12-21(15-19)26-27-24-18-23(30-14-8-13-29(2)3)17-22(25(24)28-26)16-20-10-5-4-6-11-20/h4-7,9-12,15,17-18H,8,13-14,16H2,1-3H3,(H,27,28)
InChIKeyJRNLIQBJMFJUBW-UHFFFAOYSA-N
XLogP5.46
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine (CID 67701938) is 3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine is Cc1cccc(-c2nc3c(Cc4ccccc4)cc(OCCCN(C)C)cc3[nH]2)c1.
What is the InChIKey of 3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is JRNLIQBJMFJUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-19-9-7-12-21(15-19)26-27-24-18-23(30-14-8-13-29(2)3)17-22(25(24)28-26)16-20-10-5-4-6-11-20/h4-7,9-12,15,17-18H,8,13-14,16H2,1-3H3,(H,27,28).
What are the key properties of 3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 399.54 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-benzyl-2-(3-methylphenyl)-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 67701938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).