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

C36H40N6O2 — CID 1946

IUPAC3-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(OCCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C36H40N6O2/c1-41(2)19-5-21-43-29-13-7-25(8-14-29)35-37-31-17-11-27(23-33(31)39-35)28-12-18-32-34(24-28)40-36(38-32)26-9-15-30(16-10-26)44-22-6-20-42(3)4/h7-18,23-24H,5-6,19-22H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyMZGMYDKOHYOXKR-UHFFFAOYSA-N
MW588.76 g/mol
LogP7.10
Rot. Bonds13

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

3-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 1946) has the molecular formula C36H40N6O2 and a molecular weight of 588.76 g/mol. Its IUPAC name is 3-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID1946
Molecular FormulaC36H40N6O2
Molecular Weight588.76 g/mol
Exact Mass588.32
IUPAC Name3-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(OCCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C36H40N6O2/c1-41(2)19-5-21-43-29-13-7-25(8-14-29)35-37-31-17-11-27(23-33(31)39-35)28-12-18-32-34(24-28)40-36(38-32)26-9-15-30(16-10-26)44-22-6-20-42(3)4/h7-18,23-24H,5-6,19-22H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyMZGMYDKOHYOXKR-UHFFFAOYSA-N
XLogP7.10
TPSA82.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 57.10
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-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine (CID 1946) is 3-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(OCCCN(C)C)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of 3-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is MZGMYDKOHYOXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O2/c1-41(2)19-5-21-43-29-13-7-25(8-14-29)35-37-31-17-11-27(23-33(31)39-35)28-12-18-32-34(24-28)40-36(38-32)26-9-15-30(16-10-26)44-22-6-20-42(3)4/h7-18,23-24H,5-6,19-22H2,1-4H3,(H,37,39)(H,38,40).
What are the key properties of 3-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 588.76 g/mol, XLogP of 7.10, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[2-[4-[3-(dimethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 1946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).