2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine

C18H27N5 — CID 168592967

IUPAC2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine
SMILESCC1(C)CCN2CCC(C)(C)c3cc(C=NN=C(N)N)cc1c32
InChIInChI=1S/C18H27N5/c1-17(2)5-7-23-8-6-18(3,4)14-10-12(9-13(17)15(14)23)11-21-22-16(19)20/h9-11H,5-8H2,1-4H3,(H4,19,20,22)
InChIKeyFPWQJIZTGPIODU-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.46
Rot. Bonds2

About 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine

2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine (PubChem CID 168592967) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine
PubChem CID168592967
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine
SMILESCC1(C)CCN2CCC(C)(C)c3cc(C=NN=C(N)N)cc1c32
InChIInChI=1S/C18H27N5/c1-17(2)5-7-23-8-6-18(3,4)14-10-12(9-13(17)15(14)23)11-21-22-16(19)20/h9-11H,5-8H2,1-4H3,(H4,19,20,22)
InChIKeyFPWQJIZTGPIODU-UHFFFAOYSA-N
XLogP2.46
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]propanedinitrile
CID 168550530
2-[[3-bromo-5-[(diaminomethylidenehydrazinylidene)methyl]phenyl]methylideneamino]guanidine
CID 140931951
2-[(3,4,5-trichlorophenyl)methylideneamino]guanidine
CID 140863883
(Z)-2-cyano-3-[4-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]phenyl]prop-2-enoic acid
CID 102522284
7-[(4-aminonaphthalen-1-yl)iminomethyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol
CID 155033278
2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]guanidine
CID 2387812
2,5-bis[2-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]benzene-1,4-dicarbonitrile
CID 74006497
2-[(3-iodo-5-nitrophenyl)methylideneamino]guanidine
CID 168592777
7-[(E)-2-[(4Z)-4-(1-isocyanoethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 59188492
(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile
CID 143477566
2-(hydroxymethoxy)-5-isocyano-4-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]pyrazol-3-one
CID 123511294
2-[(5E)-4-oxo-2-sulfanylidene-5-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 59595397

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine?
The IUPAC name of 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine (CID 168592967) is 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine?
The canonical SMILES for 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine is CC1(C)CCN2CCC(C)(C)c3cc(C=NN=C(N)N)cc1c32.
What is the InChIKey of 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine?
The InChIKey is FPWQJIZTGPIODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-17(2)5-7-23-8-6-18(3,4)14-10-12(9-13(17)15(14)23)11-21-22-16(19)20/h9-11H,5-8H2,1-4H3,(H4,19,20,22).
What are the key properties of 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine?
2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine has a molecular weight of 313.45 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methylideneamino]guanidine is sourced from PubChem (CID 168592967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).