2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C18H29IN6O2 — CID 111655211

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCc1ccc(C(C)N/C(=N/Cc2nnc(C)n2C)NCC2CCCO2)o1.I
InChIInChI=1S/C18H28N6O2.HI/c1-12-7-8-16(26-12)13(2)21-18(19-10-15-6-5-9-25-15)20-11-17-23-22-14(3)24(17)4;/h7-8,13,15H,5-6,9-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyAOZWTFNWRKLFNT-UHFFFAOYSA-N
MW488.37 g/mol
LogP2.62
Rot. Bonds6

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111655211) has the molecular formula C18H29IN6O2 and a molecular weight of 488.37 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111655211
Molecular FormulaC18H29IN6O2
Molecular Weight488.37 g/mol
Exact Mass488.14
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCc1ccc(C(C)N/C(=N/Cc2nnc(C)n2C)NCC2CCCO2)o1.I
InChIInChI=1S/C18H28N6O2.HI/c1-12-7-8-16(26-12)13(2)21-18(19-10-15-6-5-9-25-15)20-11-17-23-22-14(3)24(17)4;/h7-8,13,15H,5-6,9-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyAOZWTFNWRKLFNT-UHFFFAOYSA-N
XLogP2.62
TPSA89.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111542107
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111493817
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111657710
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111366388
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2-diphenylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651787
1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111537493
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111366392
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111892822
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 109389372
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111860391
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111651220
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111659216

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111655211) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is Cc1ccc(C(C)N/C(=N/Cc2nnc(C)n2C)NCC2CCCO2)o1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is AOZWTFNWRKLFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2.HI/c1-12-7-8-16(26-12)13(2)21-18(19-10-15-6-5-9-25-15)20-11-17-23-22-14(3)24(17)4;/h7-8,13,15H,5-6,9-11H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 488.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[1-(5-methylfuran-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111655211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).