3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine

C24H25FN4O — CID 46890072

IUPAC3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESCc1cc(OCCCNCc2cccnc2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIInChI=1S/C24H25FN4O/c1-16-13-19(30-12-4-11-27-15-18-5-3-10-26-14-18)6-7-20(16)24-28-22-9-8-21(25)17(2)23(22)29-24/h3,5-10,13-14,27H,4,11-12,15H2,1-2H3,(H,28,29)
InChIKeyJRJCLWHPZORVGD-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.94
Rot. Bonds8

About 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine

3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine (PubChem CID 46890072) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine
PubChem CID46890072
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESCc1cc(OCCCNCc2cccnc2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIInChI=1S/C24H25FN4O/c1-16-13-19(30-12-4-11-27-15-18-5-3-10-26-14-18)6-7-20(16)24-28-22-9-8-21(25)17(2)23(22)29-24/h3,5-10,13-14,27H,4,11-12,15H2,1-2H3,(H,28,29)
InChIKeyJRJCLWHPZORVGD-UHFFFAOYSA-N
XLogP4.94
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine (CID 46890072) is 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine is Cc1cc(OCCCNCc2cccnc2)ccc1-c1nc2c(C)c(F)ccc2[nH]1.
What is the InChIKey of 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The InChIKey is JRJCLWHPZORVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O/c1-16-13-19(30-12-4-11-27-15-18-5-3-10-26-14-18)6-7-20(16)24-28-22-9-8-21(25)17(2)23(22)29-24/h3,5-10,13-14,27H,4,11-12,15H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine has a molecular weight of 404.49 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-(pyridin-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 46890072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).