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

C12H24IN5 — CID 111761388

IUPAC1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCn1cc(C)cn1.I
InChIInChI=1S/C12H23N5.HI/c1-4-5-6-14-12(13-3)15-7-8-17-10-11(2)9-16-17;/h9-10H,4-8H2,1-3H3,(H2,13,14,15);1H
InChIKeyBYFBBYRGMHWPGB-UHFFFAOYSA-N
MW365.26 g/mol
LogP1.77
Rot. Bonds6

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

1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111761388) has the molecular formula C12H24IN5 and a molecular weight of 365.26 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111761388
Molecular FormulaC12H24IN5
Molecular Weight365.26 g/mol
Exact Mass365.11
IUPAC Name1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCn1cc(C)cn1.I
InChIInChI=1S/C12H23N5.HI/c1-4-5-6-14-12(13-3)15-7-8-17-10-11(2)9-16-17;/h9-10H,4-8H2,1-3H3,(H2,13,14,15);1H
InChIKeyBYFBBYRGMHWPGB-UHFFFAOYSA-N
XLogP1.77
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 51.77
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

1-(3-butoxypropyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111239125
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111760595
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111768786
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-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111768580
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-pentylguanidine;hydroiodide
CID 111760622
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981238
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198801
2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111768662
N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]carbamimidoyl]amino]acetamide
CID 111767771
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111388182
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenoxypropyl)guanidine
CID 111418875

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide (CID 111761388) is 1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide is CCCCN/C(=N\C)NCCn1cc(C)cn1.I.
What is the InChIKey of 1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is BYFBBYRGMHWPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5.HI/c1-4-5-6-14-12(13-3)15-7-8-17-10-11(2)9-16-17;/h9-10H,4-8H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 365.26 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111761388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).