1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C16H31IN6 — CID 111954000

IUPAC1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCC(CC)N1CCCC1.I
InChIInChI=1S/C16H30N6.HI/c1-4-14(22-10-6-7-11-22)12-18-16(17-5-2)19-13-15-8-9-20-21(15)3;/h8-9,14H,4-7,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyGNMXKDFRTZKLCT-UHFFFAOYSA-N
MW434.37 g/mol
LogP1.97
Rot. Bonds7

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

1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111954000) has the molecular formula C16H31IN6 and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111954000
Molecular FormulaC16H31IN6
Molecular Weight434.37 g/mol
Exact Mass434.17
IUPAC Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCC(CC)N1CCCC1.I
InChIInChI=1S/C16H30N6.HI/c1-4-14(22-10-6-7-11-22)12-18-16(17-5-2)19-13-15-8-9-20-21(15)3;/h8-9,14H,4-7,10-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyGNMXKDFRTZKLCT-UHFFFAOYSA-N
XLogP1.97
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953786
1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955287
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111324819
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956046
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111591132
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-3-(2-ethylhexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111127565
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111713170
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345102
1-(3,3-dimethylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111878138
1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705164
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981664

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111954000) is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCC(CC)N1CCCC1.I.
What is the InChIKey of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is GNMXKDFRTZKLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6.HI/c1-4-14(22-10-6-7-11-22)12-18-16(17-5-2)19-13-15-8-9-20-21(15)3;/h8-9,14H,4-7,10-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111954000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).