1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C16H32IN5O — CID 111710474

IUPAC1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCc1cnn(C)c1.I
InChIInChI=1S/C16H31N5O.HI/c1-7-17-15(19-11-14(22-6)16(2,3)4)18-9-8-13-10-20-21(5)12-13;/h10,12,14H,7-9,11H2,1-6H3,(H2,17,18,19);1H
InChIKeyMBIVHUPBRZZGMP-UHFFFAOYSA-N
MW437.37 g/mol
LogP2.20
Rot. Bonds7

About 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111710474) has the molecular formula C16H32IN5O and a molecular weight of 437.37 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111710474
Molecular FormulaC16H32IN5O
Molecular Weight437.37 g/mol
Exact Mass437.17
IUPAC Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCCc1cnn(C)c1.I
InChIInChI=1S/C16H31N5O.HI/c1-7-17-15(19-11-14(22-6)16(2,3)4)18-9-8-13-10-20-21(5)12-13;/h10,12,14H,7-9,11H2,1-6H3,(H2,17,18,19);1H
InChIKeyMBIVHUPBRZZGMP-UHFFFAOYSA-N
XLogP2.20
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.20
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

2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109493183
1-ethyl-2-(2-ethylhexyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111127850
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109494062
2-(2,3-diphenylpropyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 109389609
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111686584
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131475
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012448
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627689
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111169915
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188724
1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 86777200
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111882050

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111710474) is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(OC)C(C)(C)C)NCCc1cnn(C)c1.I.
What is the InChIKey of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is MBIVHUPBRZZGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O.HI/c1-7-17-15(19-11-14(22-6)16(2,3)4)18-9-8-13-10-20-21(5)12-13;/h10,12,14H,7-9,11H2,1-6H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 437.37 g/mol, XLogP of 2.20, 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-methoxy-3,3-dimethylbutyl)-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111710474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).