1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

C24H32IN5O2 — CID 111410708

IUPAC1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCc1c(C)nn(Cc2ccccc2)c1C.I
InChIInChI=1S/C24H31N5O2.HI/c1-18-23(19(2)29(28-18)17-20-8-6-5-7-9-20)16-27-24(25-3)26-14-15-31-22-12-10-21(30-4)11-13-22;/h5-13H,14-17H2,1-4H3,(H2,25,26,27);1H
InChIKeyAGCXNIZKZJIONU-UHFFFAOYSA-N
MW549.46 g/mol
LogP3.92
Rot. Bonds9

About 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111410708) has the molecular formula C24H32IN5O2 and a molecular weight of 549.46 g/mol. Its IUPAC name is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111410708
Molecular FormulaC24H32IN5O2
Molecular Weight549.46 g/mol
Exact Mass549.16
IUPAC Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCc1c(C)nn(Cc2ccccc2)c1C.I
InChIInChI=1S/C24H31N5O2.HI/c1-18-23(19(2)29(28-18)17-20-8-6-5-7-9-20)16-27-24(25-3)26-14-15-31-22-12-10-21(30-4)11-13-22;/h5-13H,14-17H2,1-4H3,(H2,25,26,27);1H
InChIKeyAGCXNIZKZJIONU-UHFFFAOYSA-N
XLogP3.92
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 53.92
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-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410783
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111406527
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3-dimethylguanidine
CID 110914086
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-prop-2-ynylguanidine
CID 119149080
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966957
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410009
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893510
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 110945805
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522677
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409363
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111260305
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111701016

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111410708) is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCOc1ccc(OC)cc1)NCc1c(C)nn(Cc2ccccc2)c1C.I.
What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is AGCXNIZKZJIONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2.HI/c1-18-23(19(2)29(28-18)17-20-8-6-5-7-9-20)16-27-24(25-3)26-14-15-31-22-12-10-21(30-4)11-13-22;/h5-13H,14-17H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 549.46 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111410708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).