1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide

C16H28IN3O — CID 111158316

IUPAC1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CCc1cccc(O)c1)NCC.I
InChIInChI=1S/C16H27N3O.HI/c1-4-6-12-19(3)16(17-5-2)18-11-10-14-8-7-9-15(20)13-14;/h7-9,13,20H,4-6,10-12H2,1-3H3,(H,17,18);1H
InChIKeyLMUGBSFMLSXIQX-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.25
Rot. Bonds7

About 1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide

1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide (PubChem CID 111158316) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide
PubChem CID111158316
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CCc1cccc(O)c1)NCC.I
InChIInChI=1S/C16H27N3O.HI/c1-4-6-12-19(3)16(17-5-2)18-11-10-14-8-7-9-15(20)13-14;/h7-9,13,20H,4-6,10-12H2,1-3H3,(H,17,18);1H
InChIKeyLMUGBSFMLSXIQX-UHFFFAOYSA-N
XLogP3.25
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273766
3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine
CID 111363625
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine
CID 111367931
3-ethyl-2-[2-(3-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497259
1-butyl-3-ethyl-1-methyl-2-(2-thiophen-2-ylethyl)guanidine
CID 111159672
1-butyl-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
CID 111158338
N-benzyl-2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111158586
1-butyl-2-[(3-cyanophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111160353
1-butyl-3-ethyl-1-methyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111159694
2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111159958
1-butyl-2-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158836
1-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925675

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide (CID 111158316) is 1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide is CCCCN(C)/C(=N/CCc1cccc(O)c1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is LMUGBSFMLSXIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-4-6-12-19(3)16(17-5-2)18-11-10-14-8-7-9-15(20)13-14;/h7-9,13,20H,4-6,10-12H2,1-3H3,(H,17,18);1H.
What are the key properties of 1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide?
1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111158316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).