4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile

C25H21N5O2 — CID 16731414

IUPAC4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile
SMILESCCc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C25H21N5O2/c1-2-18-4-3-5-20(28-18)25-24(17-8-11-21-22(12-17)32-15-31-21)29-23(30-25)14-27-19-9-6-16(13-26)7-10-19/h3-12,27H,2,14-15H2,1H3,(H,29,30)
InChIKeySQIAXLRLGFZUAV-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.91
Rot. Bonds6

About 4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile

4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile (PubChem CID 16731414) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile
PubChem CID16731414
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile
SMILESCCc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C25H21N5O2/c1-2-18-4-3-5-20(28-18)25-24(17-8-11-21-22(12-17)32-15-31-21)29-23(30-25)14-27-19-9-6-16(13-26)7-10-19/h3-12,27H,2,14-15H2,1H3,(H,29,30)
InChIKeySQIAXLRLGFZUAV-UHFFFAOYSA-N
XLogP4.91
TPSA95.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile?
The IUPAC name of 4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile (CID 16731414) is 4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile?
The canonical SMILES for 4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile is CCc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile?
The InChIKey is SQIAXLRLGFZUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-2-18-4-3-5-20(28-18)25-24(17-8-11-21-22(12-17)32-15-31-21)29-23(30-25)14-27-19-9-6-16(13-26)7-10-19/h3-12,27H,2,14-15H2,1H3,(H,29,30).
What are the key properties of 4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile?
4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile has a molecular weight of 423.48 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzodioxol-5-yl)-5-(6-ethyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 16731414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).