1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide

C20H33IN6O — CID 111388417

IUPAC1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCCc1cc(C)ccc1OC.I
InChIInChI=1S/C20H32N6O.HI/c1-6-7-11-21-20(23-14-19-25-24-16(3)26(19)4)22-12-10-17-13-15(2)8-9-18(17)27-5;/h8-9,13H,6-7,10-12,14H2,1-5H3,(H2,21,22,23);1H
InChIKeyRETMUDIGUVHNFP-UHFFFAOYSA-N
MW500.43 g/mol
LogP3.14
Rot. Bonds9

About 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111388417) has the molecular formula C20H33IN6O and a molecular weight of 500.43 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111388417
Molecular FormulaC20H33IN6O
Molecular Weight500.43 g/mol
Exact Mass500.18
IUPAC Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCCc1cc(C)ccc1OC.I
InChIInChI=1S/C20H32N6O.HI/c1-6-7-11-21-20(23-14-19-25-24-16(3)26(19)4)22-12-10-17-13-15(2)8-9-18(17)27-5;/h8-9,13H,6-7,10-12,14H2,1-5H3,(H2,21,22,23);1H
InChIKeyRETMUDIGUVHNFP-UHFFFAOYSA-N
XLogP3.14
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111843193
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxy-5-methylphenyl)ethyl]-3-prop-2-enylguanidine
CID 111388416
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589557
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111388343
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708304
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-hexyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111539147
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111338972
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111338966
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786753
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900312
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340432

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide (CID 111388417) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)NCCc1cc(C)ccc1OC.I.
What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is RETMUDIGUVHNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O.HI/c1-6-7-11-21-20(23-14-19-25-24-16(3)26(19)4)22-12-10-17-13-15(2)8-9-18(17)27-5;/h8-9,13H,6-7,10-12,14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111388417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).