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

C16H32IN5O — CID 111718441

IUPAC1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C16H31N5O.HI/c1-6-17-16(19-10-14-11-20-21(5)12-14)18-9-8-15(13(3)4)22-7-2;/h11-13,15H,6-10H2,1-5H3,(H2,17,18,19);1H
InChIKeyZHANYIMQDTVLFV-UHFFFAOYSA-N
MW437.37 g/mol
LogP2.54
Rot. Bonds9

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

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111718441) has the molecular formula C16H32IN5O and a molecular weight of 437.37 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111718441
Molecular FormulaC16H32IN5O
Molecular Weight437.37 g/mol
Exact Mass437.17
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C16H31N5O.HI/c1-6-17-16(19-10-14-11-20-21(5)12-14)18-9-8-15(13(3)4)22-7-2;/h11-13,15H,6-10H2,1-5H3,(H2,17,18,19);1H
InChIKeyZHANYIMQDTVLFV-UHFFFAOYSA-N
XLogP2.54
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.54
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-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111718366
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111718130
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-pentylguanidine
CID 111129039
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125027
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111980192
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111718213
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111169915
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111693755
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111197152
1-butan-2-yl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 110943400
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111718210

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111718441) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(C)c1)NCCC(OCC)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZHANYIMQDTVLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O.HI/c1-6-17-16(19-10-14-11-20-21(5)12-14)18-9-8-15(13(3)4)22-7-2;/h11-13,15H,6-10H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 437.37 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111718441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).