1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

C17H30IN3O — CID 111548172

IUPAC1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESCCOc1ccc(CN/C(=N/C)NCCC(C)C)cc1C.I
InChIInChI=1S/C17H29N3O.HI/c1-6-21-16-8-7-15(11-14(16)4)12-20-17(18-5)19-10-9-13(2)3;/h7-8,11,13H,6,9-10,12H2,1-5H3,(H2,18,19,20);1H
InChIKeyYNISDLKGMISSEP-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.72
Rot. Bonds7

About 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111548172) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111548172
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESCCOc1ccc(CN/C(=N/C)NCCC(C)C)cc1C.I
InChIInChI=1S/C17H29N3O.HI/c1-6-21-16-8-7-15(11-14(16)4)12-20-17(18-5)19-10-9-13(2)3;/h7-8,11,13H,6,9-10,12H2,1-5H3,(H2,18,19,20);1H
InChIKeyYNISDLKGMISSEP-UHFFFAOYSA-N
XLogP3.72
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.72
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

1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111835596
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544533
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111836223
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
1-(3-ethoxy-4-methylpentyl)-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111717230
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971215
1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111839144
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977168
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978713
1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine
CID 111833163
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111833330

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 111548172) is 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is CCOc1ccc(CN/C(=N/C)NCCC(C)C)cc1C.I.
What is the InChIKey of 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is YNISDLKGMISSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-6-21-16-8-7-15(11-14(16)4)12-20-17(18-5)19-10-9-13(2)3;/h7-8,11,13H,6,9-10,12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111548172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).