1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide

C21H32IN5O — CID 111620851

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCC1CCOC1c1ccccc1.I
InChIInChI=1S/C21H31N5O.HI/c1-16-14-17(2)26(25-16)12-7-11-23-21(22-3)24-15-19-10-13-27-20(19)18-8-5-4-6-9-18;/h4-6,8-9,14,19-20H,7,10-13,15H2,1-3H3,(H2,22,23,24);1H
InChIKeyVAWAUYVIWGHKLI-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.45
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111620851) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111620851
Molecular FormulaC21H32IN5O
Molecular Weight497.43 g/mol
Exact Mass497.17
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCC1CCOC1c1ccccc1.I
InChIInChI=1S/C21H31N5O.HI/c1-16-14-17(2)26(25-16)12-7-11-23-21(22-3)24-15-19-10-13-27-20(19)18-8-5-4-6-9-18;/h4-6,8-9,14,19-20H,7,10-13,15H2,1-3H3,(H2,22,23,24);1H
InChIKeyVAWAUYVIWGHKLI-UHFFFAOYSA-N
XLogP3.45
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.45
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-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620894
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135944
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620959
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280473
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111280344
2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238
1-[(2-cyclobutyloxyphenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111625811
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278950
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620800
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111755311
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026986

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (CID 111620851) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCn1nc(C)cc1C)NCC1CCOC1c1ccccc1.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is VAWAUYVIWGHKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-16-14-17(2)26(25-16)12-7-11-23-21(22-3)24-15-19-10-13-27-20(19)18-8-5-4-6-9-18;/h4-6,8-9,14,19-20H,7,10-13,15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).