1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine

C22H31N3 — CID 69266902

IUPAC1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine
SMILES[H]/N=C(\N)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(CCCC)cc1
InChIInChI=1S/C22H31N3/c1-5-6-7-17-10-14-20(15-11-17)25(21(23)24)16-18-8-12-19(13-9-18)22(2,3)4/h8-15H,5-7,16H2,1-4H3,(H3,23,24)
InChIKeyXTMZTJRKNGMINU-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.23
Rot. Bonds6

About 1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine

1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine (PubChem CID 69266902) has the molecular formula C22H31N3 and a molecular weight of 337.51 g/mol. Its IUPAC name is 1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine
PubChem CID69266902
Molecular FormulaC22H31N3
Molecular Weight337.51 g/mol
Exact Mass337.25
IUPAC Name1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine
SMILES[H]/N=C(\N)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(CCCC)cc1
InChIInChI=1S/C22H31N3/c1-5-6-7-17-10-14-20(15-11-17)25(21(23)24)16-18-8-12-19(13-9-18)22(2,3)4/h8-15H,5-7,16H2,1-4H3,(H3,23,24)
InChIKeyXTMZTJRKNGMINU-UHFFFAOYSA-N
XLogP5.23
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine?
The IUPAC name of 1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine (CID 69266902) is 1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine?
The canonical SMILES for 1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine is [H]/N=C(\N)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(CCCC)cc1.
What is the InChIKey of 1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine?
The InChIKey is XTMZTJRKNGMINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3/c1-5-6-7-17-10-14-20(15-11-17)25(21(23)24)16-18-8-12-19(13-9-18)22(2,3)4/h8-15H,5-7,16H2,1-4H3,(H3,23,24).
What are the key properties of 1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine?
1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine has a molecular weight of 337.51 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-1-[(4-tert-butylphenyl)methyl]guanidine is sourced from PubChem (CID 69266902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).