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

C15H30IN5O — CID 111768580

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCn1cc(C)cn1.I
InChIInChI=1S/C15H29N5O.HI/c1-13(2)12-21-9-5-6-17-15(16-4)18-7-8-20-11-14(3)10-19-20;/h10-11,13H,5-9,12H2,1-4H3,(H2,16,17,18);1H
InChIKeyYBQITHIOQJBZGN-UHFFFAOYSA-N
MW423.34 g/mol
LogP2.04
Rot. Bonds9

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

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111768580) has the molecular formula C15H30IN5O and a molecular weight of 423.34 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111768580
Molecular FormulaC15H30IN5O
Molecular Weight423.34 g/mol
Exact Mass423.15
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCn1cc(C)cn1.I
InChIInChI=1S/C15H29N5O.HI/c1-13(2)12-21-9-5-6-17-15(16-4)18-7-8-20-11-14(3)10-19-20;/h10-11,13H,5-9,12H2,1-4H3,(H2,16,17,18);1H
InChIKeyYBQITHIOQJBZGN-UHFFFAOYSA-N
XLogP2.04
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 52.04
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-3-[3-(2-methylpropoxy)propyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111401566
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
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111239125
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111402433
2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111768662
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111401466
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401738
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111601756
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
CID 111418875
2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111759336
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109403273

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide (CID 111768580) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCCn1cc(C)cn1.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is YBQITHIOQJBZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O.HI/c1-13(2)12-21-9-5-6-17-15(16-4)18-7-8-20-11-14(3)10-19-20;/h10-11,13H,5-9,12H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 423.34 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111768580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).