5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine

C21H35N5 — CID 159499280

IUPAC5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine
SMILES[H]/N=C(\C)c1cc(C(C)(C)C)n(C)c1.[H]/N=C(\N)c1ccc(C(C)(C)C)n1C
InChIInChI=1S/C11H18N2.C10H17N3/c1-8(12)9-6-10(11(2,3)4)13(5)7-9;1-10(2,3)8-6-5-7(9(11)12)13(8)4/h6-7,12H,1-5H3;5-6H,1-4H3,(H3,11,12)/b12-8+;
InChIKeyLZEHYJSRHPWIJQ-MXZHIVQLSA-N
MW357.55 g/mol
LogP4.32
Rot. Bonds2

About 5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine

5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine (PubChem CID 159499280) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is 5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine.

Molecular Properties

Compound Name5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine
PubChem CID159499280
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC Name5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine
SMILES[H]/N=C(\C)c1cc(C(C)(C)C)n(C)c1.[H]/N=C(\N)c1ccc(C(C)(C)C)n1C
InChIInChI=1S/C11H18N2.C10H17N3/c1-8(12)9-6-10(11(2,3)4)13(5)7-9;1-10(2,3)8-6-5-7(9(11)12)13(8)4/h6-7,12H,1-5H3;5-6H,1-4H3,(H3,11,12)/b12-8+;
InChIKeyLZEHYJSRHPWIJQ-MXZHIVQLSA-N
XLogP4.32
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine?
The IUPAC name of 5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine (CID 159499280) is 5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine.
What is the SMILES notation for 5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine?
The canonical SMILES for 5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine is [H]/N=C(\C)c1cc(C(C)(C)C)n(C)c1.[H]/N=C(\N)c1ccc(C(C)(C)C)n1C.
What is the InChIKey of 5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine?
The InChIKey is LZEHYJSRHPWIJQ-MXZHIVQLSA-N. The full InChI is InChI=1S/C11H18N2.C10H17N3/c1-8(12)9-6-10(11(2,3)4)13(5)7-9;1-10(2,3)8-6-5-7(9(11)12)13(8)4/h6-7,12H,1-5H3;5-6H,1-4H3,(H3,11,12)/b12-8+;.
What are the key properties of 5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine?
5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine has a molecular weight of 357.55 g/mol, XLogP of 4.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methylpyrrole-2-carboximidamide;1-(5-tert-butyl-1-methylpyrrol-3-yl)ethanimine is sourced from PubChem (CID 159499280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).