2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide

C11H24IN3O — CID 110032990

IUPAC2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CC(C)(C)CCOC.I
InChIInChI=1S/C11H23N3O.HI/c1-5-7-13-10(12)14-9-11(2,3)6-8-15-4;/h5H,1,6-9H2,2-4H3,(H3,12,13,14);1H
InChIKeyVDBBRAJQERLVLQ-UHFFFAOYSA-N
MW341.24 g/mol
LogP1.76
Rot. Bonds7

About 2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide

2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide (PubChem CID 110032990) has the molecular formula C11H24IN3O and a molecular weight of 341.24 g/mol. Its IUPAC name is 2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide
PubChem CID110032990
Molecular FormulaC11H24IN3O
Molecular Weight341.24 g/mol
Exact Mass341.10
IUPAC Name2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CC(C)(C)CCOC.I
InChIInChI=1S/C11H23N3O.HI/c1-5-7-13-10(12)14-9-11(2,3)6-8-15-4;/h5H,1,6-9H2,2-4H3,(H3,12,13,14);1H
InChIKeyVDBBRAJQERLVLQ-UHFFFAOYSA-N
XLogP1.76
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 51.76
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-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide
CID 136703894
2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide
CID 136700125
2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine
CID 136703895
2-(2,2-difluoroethyl)-1-prop-2-enylguanidine
CID 131202418
2-[(1-methylsulfonylcyclopropyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 120662733
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-N-prop-2-enylpropanamide
CID 114164663
1-amino-2-(4-hydroxy-2,2-dimethylbutyl)guanidine
CID 106148871
1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 136523766
2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111456476
2-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 119119982
2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine
CID 136700136
2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110062247

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide (CID 110032990) is 2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide is C=CCN/C(N)=N/CC(C)(C)CCOC.I.
What is the InChIKey of 2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide?
The InChIKey is VDBBRAJQERLVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O.HI/c1-5-7-13-10(12)14-9-11(2,3)6-8-15-4;/h5H,1,6-9H2,2-4H3,(H3,12,13,14);1H.
What are the key properties of 2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide?
2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide has a molecular weight of 341.24 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110032990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).