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

C20H38IN5O — CID 109390407

IUPAC1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCOC1CC(N/C(=N/C)NCCc2c(C)nn(C)c2C)C1(CC)CC.I
InChIInChI=1S/C20H37N5O.HI/c1-8-20(9-2)17(13-18(20)26-10-3)23-19(21-6)22-12-11-16-14(4)24-25(7)15(16)5;/h17-18H,8-13H2,1-7H3,(H2,21,22,23);1H
InChIKeyZZJSGCKVJAHISB-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.35
Rot. Bonds8

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

1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 109390407) has the molecular formula C20H38IN5O and a molecular weight of 491.46 g/mol. Its IUPAC name is 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID109390407
Molecular FormulaC20H38IN5O
Molecular Weight491.46 g/mol
Exact Mass491.21
IUPAC Name1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCOC1CC(N/C(=N/C)NCCc2c(C)nn(C)c2C)C1(CC)CC.I
InChIInChI=1S/C20H37N5O.HI/c1-8-20(9-2)17(13-18(20)26-10-3)23-19(21-6)22-12-11-16-14(4)24-25(7)15(16)5;/h17-18H,8-13H2,1-7H3,(H2,21,22,23);1H
InChIKeyZZJSGCKVJAHISB-UHFFFAOYSA-N
XLogP3.35
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.35
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-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine
CID 109390590
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75469723
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109390518
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109390705
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 109390662
trans-(1R,3R)-3-ethoxy-2,2-dimethyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclobutan-1-amine
CID 97336063
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine
CID 109390854
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109390313
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 109390373
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 109390421
2-methyl-1-(1-propylpiperidin-4-yl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111019371
1-hexyl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111160908

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 109390407) is 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCOC1CC(N/C(=N/C)NCCc2c(C)nn(C)c2C)C1(CC)CC.I.
What is the InChIKey of 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ZZJSGCKVJAHISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O.HI/c1-8-20(9-2)17(13-18(20)26-10-3)23-19(21-6)22-12-11-16-14(4)24-25(7)15(16)5;/h17-18H,8-13H2,1-7H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109390407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).