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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Related Compounds

CID 1464
CID 1464
CID 345686
CID 345686
CID 73292904
CID 73292904
CID 9797585
CID 9797585
CID 9817808
CID 9817808
CID 11189343
CID 11189343
CID 11212855
CID 11212855
CID 11258458
CID 11258458
CID 11258459
CID 11258459
CID 11293460
CID 11293460
CID 11340020
CID 11340020
CID 11408069
CID 11408069

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).