3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide

C18H28IN5 — CID 111160436

IUPAC3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1cnn(Cc2ccccc2)c1.I
InChIInChI=1S/C18H27N5.HI/c1-4-5-11-22(3)18(19-2)20-12-17-13-21-23(15-17)14-16-9-7-6-8-10-16;/h6-10,13,15H,4-5,11-12,14H2,1-3H3,(H,19,20);1H
InChIKeyGYLVVRRGIOLKBP-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.36
Rot. Bonds7

About 3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide

3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 111160436) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
PubChem CID111160436
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1cnn(Cc2ccccc2)c1.I
InChIInChI=1S/C18H27N5.HI/c1-4-5-11-22(3)18(19-2)20-12-17-13-21-23(15-17)14-16-9-7-6-8-10-16;/h6-10,13,15H,4-5,11-12,14H2,1-3H3,(H,19,20);1H
InChIKeyGYLVVRRGIOLKBP-UHFFFAOYSA-N
XLogP3.36
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
3-[(1-benzylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282347
1-butyl-1,2-dimethyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111160362
N-benzyl-2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]acetamide
CID 111158585
1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691679
1,2-dimethyl-1-pent-4-enyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 109499066
1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966313
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111127321
1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274208
2-[(1-benzylpyrazol-4-yl)methyl]-1,1-dimethylhydrazine
CID 83005209
1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111158064
4-[[[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873961

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide (CID 111160436) is 3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide is CCCCN(C)/C(=N\C)NCc1cnn(Cc2ccccc2)c1.I.
What is the InChIKey of 3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is GYLVVRRGIOLKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-4-5-11-22(3)18(19-2)20-12-17-13-21-23(15-17)14-16-9-7-6-8-10-16;/h6-10,13,15H,4-5,11-12,14H2,1-3H3,(H,19,20);1H.
What are the key properties of 3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide?
3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111160436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).