1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

C19H32N6O2 — CID 111660979

IUPAC1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCC(C)(O)c1cc(C)oc1C
InChIInChI=1S/C19H32N6O2/c1-7-8-9-20-18(21-11-17-24-23-15(4)25(17)6)22-12-19(5,26)16-10-13(2)27-14(16)3/h10,26H,7-9,11-12H2,1-6H3,(H2,20,21,22)
InChIKeyRVAXPHIAZYRDTK-UHFFFAOYSA-N
MW376.51 g/mol
LogP2.08
Rot. Bonds8

About 1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111660979) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111660979
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCC(C)(O)c1cc(C)oc1C
InChIInChI=1S/C19H32N6O2/c1-7-8-9-20-18(21-11-17-24-23-15(4)25(17)6)22-12-19(5,26)16-10-13(2)27-14(16)3/h10,26H,7-9,11-12H2,1-6H3,(H2,20,21,22)
InChIKeyRVAXPHIAZYRDTK-UHFFFAOYSA-N
XLogP2.08
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111660577
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111660579
1-cyclohexyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111660767
1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111868516
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111660492
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111129097
1-butyl-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111661046
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(7-methyloctyl)guanidine
CID 111204896
1-[2-(2-butoxyethoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111693390
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine
CID 111664349
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928931

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111660979) is 1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is CCCCN/C(=N\Cc1nnc(C)n1C)NCC(C)(O)c1cc(C)oc1C.
What is the InChIKey of 1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is RVAXPHIAZYRDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2/c1-7-8-9-20-18(21-11-17-24-23-15(4)25(17)6)22-12-19(5,26)16-10-13(2)27-14(16)3/h10,26H,7-9,11-12H2,1-6H3,(H2,20,21,22).
What are the key properties of 1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 376.51 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111660979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).