1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide

C21H34IN5O2 — CID 111717579

IUPAC1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1ccn(-c2ccc(OC)cc2)n1)C(C)C.I
InChIInChI=1S/C21H33N5O2.HI/c1-6-28-20(16(2)3)11-13-23-21(22-4)24-15-17-12-14-26(25-17)18-7-9-19(27-5)10-8-18;/h7-10,12,14,16,20H,6,11,13,15H2,1-5H3,(H2,22,23,24);1H
InChIKeyKODKBALDXISYIN-UHFFFAOYSA-N
MW515.44 g/mol
LogP3.62
Rot. Bonds10

About 1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111717579) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111717579
Molecular FormulaC21H34IN5O2
Molecular Weight515.44 g/mol
Exact Mass515.18
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1ccn(-c2ccc(OC)cc2)n1)C(C)C.I
InChIInChI=1S/C21H33N5O2.HI/c1-6-28-20(16(2)3)11-13-23-21(22-4)24-15-17-12-14-26(25-17)18-7-9-19(27-5)10-8-18;/h7-10,12,14,16,20H,6,11,13,15H2,1-5H3,(H2,22,23,24);1H
InChIKeyKODKBALDXISYIN-UHFFFAOYSA-N
XLogP3.62
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227214
1-(3-ethoxypropyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 111223721
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111589898
1-(3-ethoxy-4-methylpentyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111718239
tert-butyl N-[3-[[N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886780
1-[(2-methoxyphenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217042
1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111718787
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111259009
1-(furan-2-ylmethyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 75493916
1-[(3-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111877072
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420771
1-(3-ethoxy-4-methylpentyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylguanidine
CID 111716934

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide (CID 111717579) is 1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide is CCOC(CCN/C(=N\C)NCc1ccn(-c2ccc(OC)cc2)n1)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is KODKBALDXISYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-6-28-20(16(2)3)11-13-23-21(22-4)24-15-17-12-14-26(25-17)18-7-9-19(27-5)10-8-18;/h7-10,12,14,16,20H,6,11,13,15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111717579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).