3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine

C30H34F2N6O2 — CID 138618136

IUPAC3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1cc2nc(-c3ccc(-c4nc5cc(OCCCN(C)C)c(F)cc5[nH]4)cc3)[nH]c2cc1F
InChIInChI=1S/C30H34F2N6O2/c1-37(2)11-5-13-39-27-17-25-23(15-21(27)31)33-29(35-25)19-7-9-20(10-8-19)30-34-24-16-22(32)28(18-26(24)36-30)40-14-6-12-38(3)4/h7-10,15-18H,5-6,11-14H2,1-4H3,(H,33,35)(H,34,36)
InChIKeyNEHKDJXEDJDMEB-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.71
Rot. Bonds12

About 3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 138618136) has the molecular formula C30H34F2N6O2 and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
PubChem CID138618136
Molecular FormulaC30H34F2N6O2
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Name3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1cc2nc(-c3ccc(-c4nc5cc(OCCCN(C)C)c(F)cc5[nH]4)cc3)[nH]c2cc1F
InChIInChI=1S/C30H34F2N6O2/c1-37(2)11-5-13-39-27-17-25-23(15-21(27)31)33-29(35-25)19-7-9-20(10-8-19)30-34-24-16-22(32)28(18-26(24)36-30)40-14-6-12-38(3)4/h7-10,15-18H,5-6,11-14H2,1-4H3,(H,33,35)(H,34,36)
InChIKeyNEHKDJXEDJDMEB-UHFFFAOYSA-N
XLogP5.71
TPSA82.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine (CID 138618136) is 3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1cc2nc(-c3ccc(-c4nc5cc(OCCCN(C)C)c(F)cc5[nH]4)cc3)[nH]c2cc1F.
What is the InChIKey of 3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is NEHKDJXEDJDMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O2/c1-37(2)11-5-13-39-27-17-25-23(15-21(27)31)33-29(35-25)19-7-9-20(10-8-19)30-34-24-16-22(32)28(18-26(24)36-30)40-14-6-12-38(3)4/h7-10,15-18H,5-6,11-14H2,1-4H3,(H,33,35)(H,34,36).
What are the key properties of 3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 548.64 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 138618136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).