2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

C19H30IN5O — CID 111768662

IUPAC2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCCn1cc(C)cn1.I
InChIInChI=1S/C19H29N5O.HI/c1-16-14-23-24(15-16)12-11-22-19(20-3)21-10-7-13-25-17(2)18-8-5-4-6-9-18;/h4-6,8-9,14-15,17H,7,10-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyDAGGBBBXLKOBPH-UHFFFAOYSA-N
MW471.39 g/mol
LogP3.14
Rot. Bonds9

About 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111768662) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111768662
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOC(C)c1ccccc1)NCCn1cc(C)cn1.I
InChIInChI=1S/C19H29N5O.HI/c1-16-14-23-24(15-16)12-11-22-19(20-3)21-10-7-13-25-17(2)18-8-5-4-6-9-18;/h4-6,8-9,14-15,17H,7,10-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyDAGGBBBXLKOBPH-UHFFFAOYSA-N
XLogP3.14
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.14
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

1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111403676
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111768580
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403430
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-phenylpropyl)guanidine
CID 111343485
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111403820
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
CID 111418875
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403714
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111768786
1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111761388

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111768662) is 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is C/N=C(/NCCCOC(C)c1ccccc1)NCCn1cc(C)cn1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is DAGGBBBXLKOBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-16-14-23-24(15-16)12-11-22-19(20-3)21-10-7-13-25-17(2)18-8-5-4-6-9-18;/h4-6,8-9,14-15,17H,7,10-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111768662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).