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

C21H33IN6 — CID 111855591

IUPAC1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C21H32N6.HI/c1-4-5-14-22-20(23-15-19-26-25-17(2)27(19)3)24-16-21(12-9-13-21)18-10-7-6-8-11-18;/h6-8,10-11H,4-5,9,12-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyZZUDYIPMCNQIMJ-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.70
Rot. Bonds8

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

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 111855591) has the molecular formula C21H33IN6 and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
PubChem CID111855591
Molecular FormulaC21H33IN6
Molecular Weight496.44 g/mol
Exact Mass496.18
IUPAC Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C21H32N6.HI/c1-4-5-14-22-20(23-15-19-26-25-17(2)27(19)3)24-16-21(12-9-13-21)18-10-7-6-8-11-18;/h6-8,10-11H,4-5,9,12-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyZZUDYIPMCNQIMJ-UHFFFAOYSA-N
XLogP3.70
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
CID 111852934
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639331
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852434
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014634
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111638750
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893058
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856386
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111129097
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111913091
1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111868516
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (CID 111855591) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)NCC1(c2ccccc2)CCC1.I.
What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is ZZUDYIPMCNQIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6.HI/c1-4-5-14-22-20(23-15-19-26-25-17(2)27(19)3)24-16-21(12-9-13-21)18-10-7-6-8-11-18;/h6-8,10-11H,4-5,9,12-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111855591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).