1,3-di(propan-2-yl)benzimidazol-2-imine

C26H38N6 — CID 139205352

IUPAC1,3-di(propan-2-yl)benzimidazol-2-imine
SMILES[H]N=c1n(C(C)C)c2ccccc2n1C(C)C.[H]N=c1n(C(C)C)c2ccccc2n1C(C)C
InChIInChI=1S/2C13H19N3/c2*1-9(2)15-11-7-5-6-8-12(11)16(10(3)4)13(15)14/h2*5-10,14H,1-4H3
InChIKeyJFCMXACKHFTFHD-UHFFFAOYSA-N
MW434.63 g/mol
LogP6.17
Rot. Bonds4

About 1,3-di(propan-2-yl)benzimidazol-2-imine

1,3-di(propan-2-yl)benzimidazol-2-imine (PubChem CID 139205352) has the molecular formula C26H38N6 and a molecular weight of 434.63 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)benzimidazol-2-imine.

Molecular Properties

Compound Name1,3-di(propan-2-yl)benzimidazol-2-imine
PubChem CID139205352
Molecular FormulaC26H38N6
Molecular Weight434.63 g/mol
Exact Mass434.32
IUPAC Name1,3-di(propan-2-yl)benzimidazol-2-imine
SMILES[H]N=c1n(C(C)C)c2ccccc2n1C(C)C.[H]N=c1n(C(C)C)c2ccccc2n1C(C)C
InChIInChI=1S/2C13H19N3/c2*1-9(2)15-11-7-5-6-8-12(11)16(10(3)4)13(15)14/h2*5-10,14H,1-4H3
InChIKeyJFCMXACKHFTFHD-UHFFFAOYSA-N
XLogP6.17
TPSA67.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)benzimidazol-2-imine?
The IUPAC name of 1,3-di(propan-2-yl)benzimidazol-2-imine (CID 139205352) is 1,3-di(propan-2-yl)benzimidazol-2-imine.
What is the SMILES notation for 1,3-di(propan-2-yl)benzimidazol-2-imine?
The canonical SMILES for 1,3-di(propan-2-yl)benzimidazol-2-imine is [H]N=c1n(C(C)C)c2ccccc2n1C(C)C.[H]N=c1n(C(C)C)c2ccccc2n1C(C)C.
What is the InChIKey of 1,3-di(propan-2-yl)benzimidazol-2-imine?
The InChIKey is JFCMXACKHFTFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H19N3/c2*1-9(2)15-11-7-5-6-8-12(11)16(10(3)4)13(15)14/h2*5-10,14H,1-4H3.
What are the key properties of 1,3-di(propan-2-yl)benzimidazol-2-imine?
1,3-di(propan-2-yl)benzimidazol-2-imine has a molecular weight of 434.63 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)benzimidazol-2-imine is sourced from PubChem (CID 139205352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).