1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide

C20H34IN3O2 — CID 109493147

IUPAC1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(C)COC1)NCC(O)c1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-6-21-18(23-12-20(5)13-25-14-20)22-11-17(24)15-7-9-16(10-8-15)19(2,3)4;/h7-10,17,24H,6,11-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyMQXIZSRBHOJEPK-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.23
Rot. Bonds6

About 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide

1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109493147) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
PubChem CID109493147
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(C)COC1)NCC(O)c1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C20H33N3O2.HI/c1-6-21-18(23-12-20(5)13-25-14-20)22-11-17(24)15-7-9-16(10-8-15)19(2,3)4;/h7-10,17,24H,6,11-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyMQXIZSRBHOJEPK-UHFFFAOYSA-N
XLogP3.23
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.23
H-Bond Donors ≤ 53
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-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 109491674
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine
CID 109493067
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 109492907
2-[[[[2-(4-tert-butylphenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 109493117
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 109492874
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109493273
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 109493181
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109493024
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethylurea
CID 111422305
1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473208
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109493110
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245214

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide (CID 109493147) is 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(C)COC1)NCC(O)c1ccc(C(C)(C)C)cc1.I.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is MQXIZSRBHOJEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-6-21-18(23-12-20(5)13-25-14-20)22-11-17(24)15-7-9-16(10-8-15)19(2,3)4;/h7-10,17,24H,6,11-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109493147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).