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

C22H37N7O3 — CID 111660577

IUPAC1-[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
SMILESCc1cc(C(C)(O)CN/C(=N\Cc2nnc(C)n2C)NCCCN2CCOCC2)c(C)o1
InChIInChI=1S/C22H37N7O3/c1-16-13-19(17(2)32-16)22(4,30)15-25-21(24-14-20-27-26-18(3)28(20)5)23-7-6-8-29-9-11-31-12-10-29/h13,30H,6-12,14-15H2,1-5H3,(H2,23,24,25)
InChIKeyWTCDVDMCWCBOER-UHFFFAOYSA-N
MW447.58 g/mol
LogP1.00
Rot. Bonds9

About 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

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 (PubChem CID 111660577) has the molecular formula C22H37N7O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID111660577
Molecular FormulaC22H37N7O3
Molecular Weight447.58 g/mol
Exact Mass447.30
IUPAC Name1-[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
SMILESCc1cc(C(C)(O)CN/C(=N\Cc2nnc(C)n2C)NCCCN2CCOCC2)c(C)o1
InChIInChI=1S/C22H37N7O3/c1-16-13-19(17(2)32-16)22(4,30)15-25-21(24-14-20-27-26-18(3)28(20)5)23-7-6-8-29-9-11-31-12-10-29/h13,30H,6-12,14-15H2,1-5H3,(H2,23,24,25)
InChIKeyWTCDVDMCWCBOER-UHFFFAOYSA-N
XLogP1.00
TPSA112.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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
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
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111178319
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
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 111199312
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine
CID 111021331
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110944358
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658364
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418146
1-[2-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111883331
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110990910
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111841681

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(C)(O)CN/C(=N\Cc2nnc(C)n2C)NCCCN2CCOCC2)c(C)o1.
What is the InChIKey of 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?
The InChIKey is WTCDVDMCWCBOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O3/c1-16-13-19(17(2)32-16)22(4,30)15-25-21(24-14-20-27-26-18(3)28(20)5)23-7-6-8-29-9-11-31-12-10-29/h13,30H,6-12,14-15H2,1-5H3,(H2,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 447.58 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111660577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).