2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C20H26IN5 — CID 111903684

IUPAC2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCCc1ccc2ccccc2c1.I
InChIInChI=1S/C20H25N5.HI/c1-21-20(22-11-4-14-25-15-5-12-24-25)23-13-10-17-8-9-18-6-2-3-7-19(18)16-17;/h2-3,5-9,12,15-16H,4,10-11,13-14H2,1H3,(H2,21,22,23);1H
InChIKeyXTRAQCHMUIFWTJ-UHFFFAOYSA-N
MW463.37 g/mol
LogP3.45
Rot. Bonds7

About 2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111903684) has the molecular formula C20H26IN5 and a molecular weight of 463.37 g/mol. Its IUPAC name is 2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111903684
Molecular FormulaC20H26IN5
Molecular Weight463.37 g/mol
Exact Mass463.12
IUPAC Name2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCCc1ccc2ccccc2c1.I
InChIInChI=1S/C20H25N5.HI/c1-21-20(22-11-4-14-25-15-5-12-24-25)23-13-10-17-8-9-18-6-2-3-7-19(18)16-17;/h2-3,5-9,12,15-16H,4,10-11,13-14H2,1H3,(H2,21,22,23);1H
InChIKeyXTRAQCHMUIFWTJ-UHFFFAOYSA-N
XLogP3.45
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 53.45
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-3-(2-naphthalen-2-ylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905579
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903643
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904523
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906267
2-methyl-1-(2-naphthalen-2-ylethyl)-3-propylguanidine;hydroiodide
CID 111226611
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193105
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904284
1-(3-indol-1-ylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111341640
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905088
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903672
2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904512

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111903684) is 2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCCc1ccc2ccccc2c1.I.
What is the InChIKey of 2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is XTRAQCHMUIFWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5.HI/c1-21-20(22-11-4-14-25-15-5-12-24-25)23-13-10-17-8-9-18-6-2-3-7-19(18)16-17;/h2-3,5-9,12,15-16H,4,10-11,13-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 463.37 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-naphthalen-2-ylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111903684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).