2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C17H28IN3O — CID 111556867

IUPAC2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCC(C)C.I
InChIInChI=1S/C17H27N3O.HI/c1-5-12-21-16-9-7-6-8-15(16)13-20-17(18-4)19-11-10-14(2)3;/h5-9,14H,1,10-13H2,2-4H3,(H2,18,19,20);1H
InChIKeyXLKNDMWFOQUSDG-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.58
Rot. Bonds8

About 2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111556867) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111556867
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCC(C)C.I
InChIInChI=1S/C17H27N3O.HI/c1-5-12-21-16-9-7-6-8-15(16)13-20-17(18-4)19-11-10-14(2)3;/h5-9,14H,1,10-13H2,2-4H3,(H2,18,19,20);1H
InChIKeyXLKNDMWFOQUSDG-UHFFFAOYSA-N
XLogP3.58
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.58
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556669
3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111556184
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461
2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982744
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111555985
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982745
2-methyl-1-(2-methylsulfonylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555251
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556301
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
CID 111982892

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111556867) is 2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N/C)NCCC(C)C.I.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XLKNDMWFOQUSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-5-12-21-16-9-7-6-8-15(16)13-20-17(18-4)19-11-10-14(2)3;/h5-9,14H,1,10-13H2,2-4H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111556867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).