N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane

C18H27N5 — CID 143539231

IUPACN'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane
SMILESC.CN(Cc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1)/N=C\N
InChIInChI=1S/C17H23N5.CH4/c1-16(2,10-18)14-6-13(9-22(5)21-12-20)7-15(8-14)17(3,4)11-19;/h6-8,12H,9H2,1-5H3,(H2,20,21);1H4
InChIKeyZGWJAJKXGINNEX-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.26
Rot. Bonds5

About N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane

N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane (PubChem CID 143539231) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane.

Molecular Properties

Compound NameN'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane
PubChem CID143539231
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC NameN'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane
SMILESC.CN(Cc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1)/N=C\N
InChIInChI=1S/C17H23N5.CH4/c1-16(2,10-18)14-6-13(9-22(5)21-12-20)7-15(8-14)17(3,4)11-19;/h6-8,12H,9H2,1-5H3,(H2,20,21);1H4
InChIKeyZGWJAJKXGINNEX-UHFFFAOYSA-N
XLogP3.26
TPSA89.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane?
The IUPAC name of N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane (CID 143539231) is N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane.
What is the SMILES notation for N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane?
The canonical SMILES for N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane is C.CN(Cc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1)/N=C\N.
What is the InChIKey of N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane?
The InChIKey is ZGWJAJKXGINNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5.CH4/c1-16(2,10-18)14-6-13(9-22(5)21-12-20)7-15(8-14)17(3,4)11-19;/h6-8,12H,9H2,1-5H3,(H2,20,21);1H4.
What are the key properties of N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane?
N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane has a molecular weight of 313.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl-methylamino]methanimidamide;methane is sourced from PubChem (CID 143539231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).