N-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine

C21H26FN3O2 — CID 159571131

IUPACN-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc2ccc(Oc3ccc(F)cc3)cc2n1CCOCC
InChIInChI=1S/C21H26FN3O2/c1-3-11-23-15-21-24-19-10-9-18(27-17-7-5-16(22)6-8-17)14-20(19)25(21)12-13-26-4-2/h5-10,14,23H,3-4,11-13,15H2,1-2H3
InChIKeyFPBVSAVJOCAGOC-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.50
Rot. Bonds10

About N-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine

N-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine (PubChem CID 159571131) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine
PubChem CID159571131
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC NameN-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nc2ccc(Oc3ccc(F)cc3)cc2n1CCOCC
InChIInChI=1S/C21H26FN3O2/c1-3-11-23-15-21-24-19-10-9-18(27-17-7-5-16(22)6-8-17)14-20(19)25(21)12-13-26-4-2/h5-10,14,23H,3-4,11-13,15H2,1-2H3
InChIKeyFPBVSAVJOCAGOC-UHFFFAOYSA-N
XLogP4.50
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine (CID 159571131) is N-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine is CCCNCc1nc2ccc(Oc3ccc(F)cc3)cc2n1CCOCC.
What is the InChIKey of N-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine?
The InChIKey is FPBVSAVJOCAGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-3-11-23-15-21-24-19-10-9-18(27-17-7-5-16(22)6-8-17)14-20(19)25(21)12-13-26-4-2/h5-10,14,23H,3-4,11-13,15H2,1-2H3.
What are the key properties of N-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine?
N-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine has a molecular weight of 371.46 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 159571131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).