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

C23H26FN5O — CID 46235428

IUPAC3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine
SMILESCc1cc(OCCCNCCc2cnc[nH]2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIInChI=1S/C23H26FN5O/c1-15-12-18(30-11-3-9-25-10-8-17-13-26-14-27-17)4-5-19(15)23-28-21-7-6-20(24)16(2)22(21)29-23/h4-7,12-14,25H,3,8-11H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyDTGZGHPOXFQXNP-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.31
Rot. Bonds9

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

3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine (PubChem CID 46235428) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine
PubChem CID46235428
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine
SMILESCc1cc(OCCCNCCc2cnc[nH]2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIInChI=1S/C23H26FN5O/c1-15-12-18(30-11-3-9-25-10-8-17-13-26-14-27-17)4-5-19(15)23-28-21-7-6-20(24)16(2)22(21)29-23/h4-7,12-14,25H,3,8-11H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyDTGZGHPOXFQXNP-UHFFFAOYSA-N
XLogP4.31
TPSA78.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.31
H-Bond Donors ≤ 53
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-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine (CID 46235428) is 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine is Cc1cc(OCCCNCCc2cnc[nH]2)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-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine?
The InChIKey is DTGZGHPOXFQXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-15-12-18(30-11-3-9-25-10-8-17-13-26-14-27-17)4-5-19(15)23-28-21-7-6-20(24)16(2)22(21)29-23/h4-7,12-14,25H,3,8-11H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine?
3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]-N-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine has a molecular weight of 407.49 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 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-[2-(1H-imidazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 46235428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).