1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine

C16H31N5O — CID 111239125

IUPAC1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCCCn1cc(C)cn1
InChIInChI=1S/C16H31N5O/c1-4-5-11-22-12-7-9-19-16(17-3)18-8-6-10-21-14-15(2)13-20-21/h13-14H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyCGSIVHIEAPGDEQ-UHFFFAOYSA-N
MW309.46 g/mol
LogP1.95
Rot. Bonds11

About 1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine

1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine (PubChem CID 111239125) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
PubChem CID111239125
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCCCn1cc(C)cn1
InChIInChI=1S/C16H31N5O/c1-4-5-11-22-12-7-9-19-16(17-3)18-8-6-10-21-14-15(2)13-20-21/h13-14H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyCGSIVHIEAPGDEQ-UHFFFAOYSA-N
XLogP1.95
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 51.95
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'}

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Related Compounds

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
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
CID 111418875
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111768580
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111388182
N-(2-butoxyethyl)-2-(4-methylpyrazol-1-yl)ethanamine
CID 62566750
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981238
1-(3-butoxypropyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111240824
1-(3-butoxypropyl)-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111239286
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198801
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111372367
1-(3-butoxypropyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 75420975

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine (CID 111239125) is 1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine is CCCCOCCCN/C(=N\C)NCCCn1cc(C)cn1.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
The InChIKey is CGSIVHIEAPGDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O/c1-4-5-11-22-12-7-9-19-16(17-3)18-8-6-10-21-14-15(2)13-20-21/h13-14H,4-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine?
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine has a molecular weight of 309.46 g/mol, XLogP of 1.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111239125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).