1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

C17H34IN5O — CID 111970997

IUPAC1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1cn[nH]c1C)NCCOCCC(C)C.I
InChIInChI=1S/C17H33N5O.HI/c1-5-18-17(20-10-12-23-11-8-14(2)3)19-9-6-7-16-13-21-22-15(16)4;/h13-14H,5-12H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyZBLXTDSPEPMRTF-UHFFFAOYSA-N
MW451.40 g/mol
LogP2.89
Rot. Bonds11

About 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111970997) has the molecular formula C17H34IN5O and a molecular weight of 451.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111970997
Molecular FormulaC17H34IN5O
Molecular Weight451.40 g/mol
Exact Mass451.18
IUPAC Name1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1cn[nH]c1C)NCCOCCC(C)C.I
InChIInChI=1S/C17H33N5O.HI/c1-5-18-17(20-10-12-23-11-8-14(2)3)19-9-6-7-16-13-21-22-15(16)4;/h13-14H,5-12H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyZBLXTDSPEPMRTF-UHFFFAOYSA-N
XLogP2.89
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 52.89
H-Bond Donors ≤ 53
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-ethyl-3-(4-methylpentyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111942624
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111693885
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111406551
1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111161896
1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(2-phenylethyl)guanidine
CID 111135955
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111198662
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971673
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 110976669
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971717
1-(4-cyclopentylbutyl)-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111609042
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111971826
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970954

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111970997) is 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1cn[nH]c1C)NCCOCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is ZBLXTDSPEPMRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O.HI/c1-5-18-17(20-10-12-23-11-8-14(2)3)19-9-6-7-16-13-21-22-15(16)4;/h13-14H,5-12H2,1-4H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 451.40 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111970997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).