3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine

C30H36FN3O2 — CID 141074176

IUPAC3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
SMILESCCCCn1c(-c2ccc(Oc3cccc(F)c3)cc2)nc2ccc(OCCCN(CC)CC)cc21
InChIInChI=1S/C30H36FN3O2/c1-4-7-19-34-29-22-26(35-20-9-18-33(5-2)6-3)16-17-28(29)32-30(34)23-12-14-25(15-13-23)36-27-11-8-10-24(31)21-27/h8,10-17,21-22H,4-7,9,18-20H2,1-3H3
InChIKeyDUJDKRLULIJERH-UHFFFAOYSA-N
MW489.64 g/mol
LogP7.55
Rot. Bonds13

About 3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine

3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (PubChem CID 141074176) has the molecular formula C30H36FN3O2 and a molecular weight of 489.64 g/mol. Its IUPAC name is 3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
PubChem CID141074176
Molecular FormulaC30H36FN3O2
Molecular Weight489.64 g/mol
Exact Mass489.28
IUPAC Name3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
SMILESCCCCn1c(-c2ccc(Oc3cccc(F)c3)cc2)nc2ccc(OCCCN(CC)CC)cc21
InChIInChI=1S/C30H36FN3O2/c1-4-7-19-34-29-22-26(35-20-9-18-33(5-2)6-3)16-17-28(29)32-30(34)23-12-14-25(15-13-23)36-27-11-8-10-24(31)21-27/h8,10-17,21-22H,4-7,9,18-20H2,1-3H3
InChIKeyDUJDKRLULIJERH-UHFFFAOYSA-N
XLogP7.55
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 57.55
H-Bond Donors ≤ 50
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 3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (CID 141074176) is 3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is CCCCn1c(-c2ccc(Oc3cccc(F)c3)cc2)nc2ccc(OCCCN(CC)CC)cc21.
What is the InChIKey of 3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The InChIKey is DUJDKRLULIJERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2/c1-4-7-19-34-29-22-26(35-20-9-18-33(5-2)6-3)16-17-28(29)32-30(34)23-12-14-25(15-13-23)36-27-11-8-10-24(31)21-27/h8,10-17,21-22H,4-7,9,18-20H2,1-3H3.
What are the key properties of 3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine has a molecular weight of 489.64 g/mol, XLogP of 7.55, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is sourced from PubChem (CID 141074176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).