1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C18H28IN5 — CID 111081473

IUPAC1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1cnn(C)c1)NCc1ccc(C)cc1.I
InChIInChI=1S/C18H27N5.HI/c1-4-5-10-19-18(21-12-17-13-22-23(3)14-17)20-11-16-8-6-15(2)7-9-16;/h6-9,13-14H,4-5,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyBBKWMOGQAVFZAP-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.38
Rot. Bonds7

About 1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111081473) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111081473
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1cnn(C)c1)NCc1ccc(C)cc1.I
InChIInChI=1S/C18H27N5.HI/c1-4-5-10-19-18(21-12-17-13-22-23(3)14-17)20-11-16-8-6-15(2)7-9-16;/h6-9,13-14H,4-5,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyBBKWMOGQAVFZAP-UHFFFAOYSA-N
XLogP3.38
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine
CID 111129039
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049066
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111277541
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111693755
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111280394
1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111037904
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111636862
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089
1-ethyl-3-[(3-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111551547
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111197152
1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512548

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111081473) is 1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1cnn(C)c1)NCc1ccc(C)cc1.I.
What is the InChIKey of 1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BBKWMOGQAVFZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-4-5-10-19-18(21-12-17-13-22-23(3)14-17)20-11-16-8-6-15(2)7-9-16;/h6-9,13-14H,4-5,10-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111081473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).