4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile

C34H43N5O3 — CID 59699230

IUPAC4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile
SMILESCCN(CC)CCCOc1cc(OCCCN(CC)CC)c2nc(-c3cccc(Oc4ccc(C#N)cc4)c3)[nH]c2c1
InChIInChI=1S/C34H43N5O3/c1-5-38(6-2)18-10-20-40-30-23-31-33(32(24-30)41-21-11-19-39(7-3)8-4)37-34(36-31)27-12-9-13-29(22-27)42-28-16-14-26(25-35)15-17-28/h9,12-17,22-24H,5-8,10-11,18-21H2,1-4H3,(H,36,37)
InChIKeyJELZGLNEFYPTJY-UHFFFAOYSA-N
MW569.75 g/mol
LogP7.12
Rot. Bonds17

About 4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile

4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile (PubChem CID 59699230) has the molecular formula C34H43N5O3 and a molecular weight of 569.75 g/mol. Its IUPAC name is 4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile
PubChem CID59699230
Molecular FormulaC34H43N5O3
Molecular Weight569.75 g/mol
Exact Mass569.34
IUPAC Name4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile
SMILESCCN(CC)CCCOc1cc(OCCCN(CC)CC)c2nc(-c3cccc(Oc4ccc(C#N)cc4)c3)[nH]c2c1
InChIInChI=1S/C34H43N5O3/c1-5-38(6-2)18-10-20-40-30-23-31-33(32(24-30)41-21-11-19-39(7-3)8-4)37-34(36-31)27-12-9-13-29(22-27)42-28-16-14-26(25-35)15-17-28/h9,12-17,22-24H,5-8,10-11,18-21H2,1-4H3,(H,36,37)
InChIKeyJELZGLNEFYPTJY-UHFFFAOYSA-N
XLogP7.12
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile (CID 59699230) is 4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile is CCN(CC)CCCOc1cc(OCCCN(CC)CC)c2nc(-c3cccc(Oc4ccc(C#N)cc4)c3)[nH]c2c1.
What is the InChIKey of 4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile?
The InChIKey is JELZGLNEFYPTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O3/c1-5-38(6-2)18-10-20-40-30-23-31-33(32(24-30)41-21-11-19-39(7-3)8-4)37-34(36-31)27-12-9-13-29(22-27)42-28-16-14-26(25-35)15-17-28/h9,12-17,22-24H,5-8,10-11,18-21H2,1-4H3,(H,36,37).
What are the key properties of 4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile?
4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile has a molecular weight of 569.75 g/mol, XLogP of 7.12, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile is sourced from PubChem (CID 59699230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).