1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C14H28IN5 — CID 110945595

IUPAC1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C14H27N5.HI/c1-7-10(2)17-14(15-5)16-9-8-13-11(3)18-19(6)12(13)4;/h10H,7-9H2,1-6H3,(H2,15,16,17);1H
InChIKeyPBLURNUIYMCMNA-UHFFFAOYSA-N
MW393.32 g/mol
LogP2.16
Rot. Bonds5

About 1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 110945595) has the molecular formula C14H28IN5 and a molecular weight of 393.32 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID110945595
Molecular FormulaC14H28IN5
Molecular Weight393.32 g/mol
Exact Mass393.14
IUPAC Name1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C14H27N5.HI/c1-7-10(2)17-14(15-5)16-9-8-13-11(3)18-19(6)12(13)4;/h10H,7-9H2,1-6H3,(H2,15,16,17);1H
InChIKeyPBLURNUIYMCMNA-UHFFFAOYSA-N
XLogP2.16
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111160908
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111937060
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111316557
2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036584
2-methyl-1-(2-phenylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111134476
N-[(2S)-butan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94532619
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
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1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111635774
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111606858
2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782446
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110052748
2-methyl-1-(1-propylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 110945595) is 1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCC(C)N/C(=N\C)NCCc1c(C)nn(C)c1C.I.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is PBLURNUIYMCMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5.HI/c1-7-10(2)17-14(15-5)16-9-8-13-11(3)18-19(6)12(13)4;/h10H,7-9H2,1-6H3,(H2,15,16,17);1H.
What are the key properties of 1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 393.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110945595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).