3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine

C19H28F2N6O — CID 111288701

IUPAC3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H28F2N6O/c1-5-6-11-22-19(23-12-17-25-24-14(2)27(17)4)26(3)13-15-7-9-16(10-8-15)28-18(20)21/h7-10,18H,5-6,11-13H2,1-4H3,(H,22,23)
InChIKeyAZKSSNCHJXMGQL-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.10
Rot. Bonds9

About 3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine

3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine (PubChem CID 111288701) has the molecular formula C19H28F2N6O and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
PubChem CID111288701
Molecular FormulaC19H28F2N6O
Molecular Weight394.47 g/mol
Exact Mass394.23
IUPAC Name3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H28F2N6O/c1-5-6-11-22-19(23-12-17-25-24-14(2)27(17)4)26(3)13-15-7-9-16(10-8-15)28-18(20)21/h7-10,18H,5-6,11-13H2,1-4H3,(H,22,23)
InChIKeyAZKSSNCHJXMGQL-UHFFFAOYSA-N
XLogP3.10
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272872
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111275606
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299483
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111414398
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 111541680
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414614
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274408
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine
CID 111414465
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
CID 111272871
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111272870
1-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methylguanidine;hydroiodide
CID 111367858
1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine
CID 111288049

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine?
The IUPAC name of 3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine (CID 111288701) is 3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine.
What is the SMILES notation for 3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine?
The canonical SMILES for 3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine is CCCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine?
The InChIKey is AZKSSNCHJXMGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N6O/c1-5-6-11-22-19(23-12-17-25-24-14(2)27(17)4)26(3)13-15-7-9-16(10-8-15)28-18(20)21/h7-10,18H,5-6,11-13H2,1-4H3,(H,22,23).
What are the key properties of 3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine?
3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine has a molecular weight of 394.47 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine is sourced from PubChem (CID 111288701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).