2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

C20H30IN5O2 — CID 111407622

IUPAC2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C20H29N5O2.HI/c1-21-20(22-10-6-11-26-16-19-9-5-12-27-19)23-13-17-14-24-25(15-17)18-7-3-2-4-8-18;/h2-4,7-8,14-15,19H,5-6,9-13,16H2,1H3,(H2,21,22,23);1H
InChIKeyKKJGBMMDWZEFDG-UHFFFAOYSA-N
MW499.40 g/mol
LogP2.74
Rot. Bonds9

About 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111407622) has the molecular formula C20H30IN5O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111407622
Molecular FormulaC20H30IN5O2
Molecular Weight499.40 g/mol
Exact Mass499.14
IUPAC Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C20H29N5O2.HI/c1-21-20(22-10-6-11-26-16-19-9-5-12-27-19)23-13-17-14-24-25(15-17)18-7-3-2-4-8-18;/h2-4,7-8,14-15,19H,5-6,9-13,16H2,1H3,(H2,21,22,23);1H
InChIKeyKKJGBMMDWZEFDG-UHFFFAOYSA-N
XLogP2.74
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(oxolan-2-ylmethoxy)propyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111407216
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111404452
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111967940
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111776747
1-butyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111151025
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111750044
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111407824
1-hexyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111161492
2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111129535
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111216136
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111402881
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 75421275

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111407622) is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCc1cnn(-c2ccccc2)c1.I.
What is the InChIKey of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is KKJGBMMDWZEFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.HI/c1-21-20(22-10-6-11-26-16-19-9-5-12-27-19)23-13-17-14-24-25(15-17)18-7-3-2-4-8-18;/h2-4,7-8,14-15,19H,5-6,9-13,16H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 499.40 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111407622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).