2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C18H28IN5O — CID 111690573

IUPAC2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(C)(C)C)NCc1ccnn1C.I
InChIInChI=1S/C18H27N5O.HI/c1-18(2,3)24-16-9-7-6-8-14(16)12-20-17(19-4)21-13-15-10-11-22-23(15)5;/h6-11H,12-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyJNPBXJTXZWWZDB-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.08
Rot. Bonds5

About 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111690573) has the molecular formula C18H28IN5O and a molecular weight of 457.36 g/mol. Its IUPAC name is 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111690573
Molecular FormulaC18H28IN5O
Molecular Weight457.36 g/mol
Exact Mass457.13
IUPAC Name2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(C)(C)C)NCc1ccnn1C.I
InChIInChI=1S/C18H27N5O.HI/c1-18(2,3)24-16-9-7-6-8-14(16)12-20-17(19-4)21-13-15-10-11-22-23(15)5;/h6-11H,12-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyJNPBXJTXZWWZDB-UHFFFAOYSA-N
XLogP3.08
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111866439
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954415
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 75468257
1-tert-butyl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111493736
1-[2-(2-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956474
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955915
1-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953471
1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955128
1-[2-(2-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111521801
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690846
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111690932
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111131653

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111690573) is 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1OC(C)(C)C)NCc1ccnn1C.I.
What is the InChIKey of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is JNPBXJTXZWWZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.HI/c1-18(2,3)24-16-9-7-6-8-14(16)12-20-17(19-4)21-13-15-10-11-22-23(15)5;/h6-11H,12-13H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111690573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).