2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C21H28IN5O — CID 111951616

IUPAC2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc2ccccc12)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C21H27N5O.HI/c1-15-19(16(2)26(4)25-15)14-24-21(22-3)23-12-13-27-20-11-7-9-17-8-5-6-10-18(17)20;/h5-11H,12-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyRRIUSXYICYAYGH-UHFFFAOYSA-N
MW493.39 g/mol
LogP3.55
Rot. Bonds6

About 2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951616) has the molecular formula C21H28IN5O and a molecular weight of 493.39 g/mol. Its IUPAC name is 2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111951616
Molecular FormulaC21H28IN5O
Molecular Weight493.39 g/mol
Exact Mass493.13
IUPAC Name2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc2ccccc12)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C21H27N5O.HI/c1-15-19(16(2)26(4)25-15)14-24-21(22-3)23-12-13-27-20-11-7-9-17-8-5-6-10-18(17)20;/h5-11H,12-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyRRIUSXYICYAYGH-UHFFFAOYSA-N
XLogP3.55
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 53.55
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-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951618
2-methyl-1-(naphthalen-1-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952835
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951680
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953273
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953000
2-methyl-1-(2-naphthalen-2-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951328
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111787694
2-methyl-1-(2-naphthalen-2-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951329
2-methyl-1-(4-phenylmethoxybutyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953308
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785880
2-methyl-1-[(4-phenoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950720
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111781424

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951616) is 2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCOc1cccc2ccccc12)NCc1c(C)nn(C)c1C.I.
What is the InChIKey of 2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is RRIUSXYICYAYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.HI/c1-15-19(16(2)26(4)25-15)14-24-21(22-3)23-12-13-27-20-11-7-9-17-8-5-6-10-18(17)20;/h5-11H,12-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-naphthalen-1-yloxyethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).