methyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate

C16H18N4O — CID 91014032

IUPACmethyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate
SMILESCCCC(=Nc1c(C#N)ncn1Cc1ccccc1)OC
InChIInChI=1S/C16H18N4O/c1-3-7-15(21-2)19-16-14(10-17)18-12-20(16)11-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,11H2,1-2H3
InChIKeyNBBDXABGGXTJED-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.28
Rot. Bonds5

About methyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate

methyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate (PubChem CID 91014032) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is methyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate.

Molecular Properties

Compound Namemethyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate
PubChem CID91014032
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Namemethyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate
SMILESCCCC(=Nc1c(C#N)ncn1Cc1ccccc1)OC
InChIInChI=1S/C16H18N4O/c1-3-7-15(21-2)19-16-14(10-17)18-12-20(16)11-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,11H2,1-2H3
InChIKeyNBBDXABGGXTJED-UHFFFAOYSA-N
XLogP3.28
TPSA63.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate?
The IUPAC name of methyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate (CID 91014032) is methyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate.
What is the SMILES notation for methyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate?
The canonical SMILES for methyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate is CCCC(=Nc1c(C#N)ncn1Cc1ccccc1)OC.
What is the InChIKey of methyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate?
The InChIKey is NBBDXABGGXTJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-3-7-15(21-2)19-16-14(10-17)18-12-20(16)11-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,11H2,1-2H3.
What are the key properties of methyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate?
methyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate has a molecular weight of 282.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-benzyl-5-cyanoimidazol-4-yl)butanimidate is sourced from PubChem (CID 91014032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).