1,2-bis[(4-butylphenyl)methylideneamino]guanidine

C23H31N5 — CID 118918863

IUPAC1,2-bis[(4-butylphenyl)methylideneamino]guanidine
SMILESCCCCc1ccc(C=N/N=C(\N)NN=Cc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C23H31N5/c1-3-5-7-19-9-13-21(14-10-19)17-25-27-23(24)28-26-18-22-15-11-20(12-16-22)8-6-4-2/h9-18H,3-8H2,1-2H3,(H3,24,27,28)
InChIKeyJCIZXMPLGMBYGZ-UHFFFAOYSA-N
MW377.54 g/mol
LogP4.64
Rot. Bonds10

About 1,2-bis[(4-butylphenyl)methylideneamino]guanidine

1,2-bis[(4-butylphenyl)methylideneamino]guanidine (PubChem CID 118918863) has the molecular formula C23H31N5 and a molecular weight of 377.54 g/mol. Its IUPAC name is 1,2-bis[(4-butylphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name1,2-bis[(4-butylphenyl)methylideneamino]guanidine
PubChem CID118918863
Molecular FormulaC23H31N5
Molecular Weight377.54 g/mol
Exact Mass377.26
IUPAC Name1,2-bis[(4-butylphenyl)methylideneamino]guanidine
SMILESCCCCc1ccc(C=N/N=C(\N)NN=Cc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C23H31N5/c1-3-5-7-19-9-13-21(14-10-19)17-25-27-23(24)28-26-18-22-15-11-20(12-16-22)8-6-4-2/h9-18H,3-8H2,1-2H3,(H3,24,27,28)
InChIKeyJCIZXMPLGMBYGZ-UHFFFAOYSA-N
XLogP4.64
TPSA75.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 54.64
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

1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine
CID 172983389
2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine
CID 172923446
1-[(4-methylphenyl)methylideneamino]-2-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 11963576
2-[(E)-(4-octylphenyl)methylideneamino]guanidine
CID 166950257
1,2-bis[(4-fluorophenyl)methylideneamino]guanidine
CID 2222853
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
1,2-bis[(Z)-(4-bromophenyl)methylideneamino]guanidine
CID 6778167
1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762
1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine
CID 54753081
1-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(Z)-(4-methoxyphenyl)methylideneamino]guanidine
CID 119080623
1,2-bis[(4-ethoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 157053375
1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 172915818

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(4-butylphenyl)methylideneamino]guanidine?
The IUPAC name of 1,2-bis[(4-butylphenyl)methylideneamino]guanidine (CID 118918863) is 1,2-bis[(4-butylphenyl)methylideneamino]guanidine.
What is the SMILES notation for 1,2-bis[(4-butylphenyl)methylideneamino]guanidine?
The canonical SMILES for 1,2-bis[(4-butylphenyl)methylideneamino]guanidine is CCCCc1ccc(C=N/N=C(\N)NN=Cc2ccc(CCCC)cc2)cc1.
What is the InChIKey of 1,2-bis[(4-butylphenyl)methylideneamino]guanidine?
The InChIKey is JCIZXMPLGMBYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5/c1-3-5-7-19-9-13-21(14-10-19)17-25-27-23(24)28-26-18-22-15-11-20(12-16-22)8-6-4-2/h9-18H,3-8H2,1-2H3,(H3,24,27,28).
What are the key properties of 1,2-bis[(4-butylphenyl)methylideneamino]guanidine?
1,2-bis[(4-butylphenyl)methylideneamino]guanidine has a molecular weight of 377.54 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(4-butylphenyl)methylideneamino]guanidine is sourced from PubChem (CID 118918863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).