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

C30H35FN6O2 — CID 138618090

IUPAC3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)c(F)c3)[nH]c2c1
InChIInChI=1S/C30H35FN6O2/c1-36(2)13-5-15-38-21-8-11-25-27(18-21)34-29(32-25)20-7-10-23(24(31)17-20)30-33-26-12-9-22(19-28(26)35-30)39-16-6-14-37(3)4/h7-12,17-19H,5-6,13-16H2,1-4H3,(H,32,34)(H,33,35)
InChIKeyDTYIIQCGXIIFFU-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.57
Rot. Bonds12

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

3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 138618090) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
PubChem CID138618090
Molecular FormulaC30H35FN6O2
Molecular Weight530.65 g/mol
Exact Mass530.28
IUPAC Name3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)c(F)c3)[nH]c2c1
InChIInChI=1S/C30H35FN6O2/c1-36(2)13-5-15-38-21-8-11-25-27(18-21)34-29(32-25)20-7-10-23(24(31)17-20)30-33-26-12-9-22(19-28(26)35-30)39-16-6-14-37(3)4/h7-12,17-19H,5-6,13-16H2,1-4H3,(H,32,34)(H,33,35)
InChIKeyDTYIIQCGXIIFFU-UHFFFAOYSA-N
XLogP5.57
TPSA82.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.57
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-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine (CID 138618090) is 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)c(F)c3)[nH]c2c1.
What is the InChIKey of 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
The InChIKey is DTYIIQCGXIIFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-36(2)13-5-15-38-21-8-11-25-27(18-21)34-29(32-25)20-7-10-23(24(31)17-20)30-33-26-12-9-22(19-28(26)35-30)39-16-6-14-37(3)4/h7-12,17-19H,5-6,13-16H2,1-4H3,(H,32,34)(H,33,35).
What are the key properties of 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine?
3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 530.65 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 138618090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).