1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C18H28IN5 — CID 110967433

IUPAC1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NC(C)(C)C.I
InChIInChI=1S/C18H27N5.HI/c1-5-19-17(22-18(2,3)4)20-13-15-8-6-9-16(12-15)14-23-11-7-10-21-23;/h6-12H,5,13-14H2,1-4H3,(H2,19,20,22);1H
InChIKeyWTADLYMIADPGLI-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.40
Rot. Bonds5

About 1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110967433) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110967433
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NC(C)(C)C.I
InChIInChI=1S/C18H27N5.HI/c1-5-19-17(22-18(2,3)4)20-13-15-8-6-9-16(12-15)14-23-11-7-10-21-23;/h6-12H,5,13-14H2,1-4H3,(H2,19,20,22);1H
InChIKeyWTADLYMIADPGLI-UHFFFAOYSA-N
XLogP3.40
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
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

1-ethyl-3-(3-methylbutan-2-yl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111002992
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111244832
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111416126
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111248215
N,N-diethyl-3-[[N-ethyl-N'-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941550
1-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259324
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111266184
1-tert-butyl-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110964269
N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
CID 111851246
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111699542
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111613157
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987633

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 110967433) is 1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cccn2)c1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WTADLYMIADPGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-5-19-17(22-18(2,3)4)20-13-15-8-6-9-16(12-15)14-23-11-7-10-21-23;/h6-12H,5,13-14H2,1-4H3,(H2,19,20,22);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110967433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).