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

C24H19N5O2 — CID 16731728

IUPAC3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile
SMILESCc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C24H19N5O2/c1-15-4-2-7-19(27-15)24-23(17-8-9-20-21(11-17)31-14-30-20)28-22(29-24)13-26-18-6-3-5-16(10-18)12-25/h2-11,26H,13-14H2,1H3,(H,28,29)
InChIKeyLWTDFRJYMSSGMT-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.66
Rot. Bonds5

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

3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile (PubChem CID 16731728) has the molecular formula C24H19N5O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile
PubChem CID16731728
Molecular FormulaC24H19N5O2
Molecular Weight409.45 g/mol
Exact Mass409.15
IUPAC Name3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile
SMILESCc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C24H19N5O2/c1-15-4-2-7-19(27-15)24-23(17-8-9-20-21(11-17)31-14-30-20)28-22(29-24)13-26-18-6-3-5-16(10-18)12-25/h2-11,26H,13-14H2,1H3,(H,28,29)
InChIKeyLWTDFRJYMSSGMT-UHFFFAOYSA-N
XLogP4.66
TPSA95.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile (CID 16731728) is 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile is Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile?
The InChIKey is LWTDFRJYMSSGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2/c1-15-4-2-7-19(27-15)24-23(17-8-9-20-21(11-17)31-14-30-20)28-22(29-24)13-26-18-6-3-5-16(10-18)12-25/h2-11,26H,13-14H2,1H3,(H,28,29).
What are the key properties of 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile?
3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile has a molecular weight of 409.45 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 16731728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).