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

C18H28IN5 — CID 111198801

IUPAC2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1)NCCCn1cc(C)cn1.I
InChIInChI=1S/C18H27N5.HI/c1-16-14-22-23(15-16)13-7-12-21-18(19-2)20-11-6-10-17-8-4-3-5-9-17;/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyMUWNBMXWTLUALV-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.00
Rot. Bonds8

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

2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111198801) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111198801
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1)NCCCn1cc(C)cn1.I
InChIInChI=1S/C18H27N5.HI/c1-16-14-22-23(15-16)13-7-12-21-18(19-2)20-11-6-10-17-8-4-3-5-9-17;/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyMUWNBMXWTLUALV-UHFFFAOYSA-N
XLogP3.00
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
CID 111418875
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111900843
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-phenylpropyl)guanidine
CID 111343485
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 110996166
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981238
1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111761388
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111249535
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111381164
2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111768662
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111239125
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111208509
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111388182

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111198801) is 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(/NCCCc1ccccc1)NCCCn1cc(C)cn1.I.
What is the InChIKey of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is MUWNBMXWTLUALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-16-14-22-23(15-16)13-7-12-21-18(19-2)20-11-6-10-17-8-4-3-5-9-17;/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111198801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).