1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine

C21H27N5 — CID 86279134

IUPAC1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine
SMILESCC(C)c1ccc(/C=N/N=C(\N)N/N=C/c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H27N5/c1-15(2)19-9-5-17(6-10-19)13-23-25-21(22)26-24-14-18-7-11-20(12-8-18)16(3)4/h5-16H,1-4H3,(H3,22,25,26)/b23-13+,24-14+
InChIKeyQZIOWAGFPQOUHK-RNIAWFEPSA-N
MW349.48 g/mol
LogP4.21
Rot. Bonds6

About 1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine

1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine (PubChem CID 86279134) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine
PubChem CID86279134
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine
SMILESCC(C)c1ccc(/C=N/N=C(\N)N/N=C/c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H27N5/c1-15(2)19-9-5-17(6-10-19)13-23-25-21(22)26-24-14-18-7-11-20(12-8-18)16(3)4/h5-16H,1-4H3,(H3,22,25,26)/b23-13+,24-14+
InChIKeyQZIOWAGFPQOUHK-RNIAWFEPSA-N
XLogP4.21
TPSA75.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine?
The IUPAC name of 1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine (CID 86279134) is 1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine.
What is the SMILES notation for 1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine?
The canonical SMILES for 1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine is CC(C)c1ccc(/C=N/N=C(\N)N/N=C/c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine?
The InChIKey is QZIOWAGFPQOUHK-RNIAWFEPSA-N. The full InChI is InChI=1S/C21H27N5/c1-15(2)19-9-5-17(6-10-19)13-23-25-21(22)26-24-14-18-7-11-20(12-8-18)16(3)4/h5-16H,1-4H3,(H3,22,25,26)/b23-13+,24-14+.
What are the key properties of 1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine?
1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine has a molecular weight of 349.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-(4-propan-2-ylphenyl)methylideneamino]guanidine is sourced from PubChem (CID 86279134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).