2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide

C11H24IN3O — CID 136700125

IUPAC2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CCOCCC(C)C.I
InChIInChI=1S/C11H23N3O.HI/c1-4-6-13-11(12)14-7-9-15-8-5-10(2)3;/h4,10H,1,5-9H2,2-3H3,(H3,12,13,14);1H
InChIKeySWFKXESKJYBHBL-UHFFFAOYSA-N
MW341.24 g/mol
LogP1.76
Rot. Bonds8

About 2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide

2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide (PubChem CID 136700125) has the molecular formula C11H24IN3O and a molecular weight of 341.24 g/mol. Its IUPAC name is 2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide
PubChem CID136700125
Molecular FormulaC11H24IN3O
Molecular Weight341.24 g/mol
Exact Mass341.10
IUPAC Name2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/CCOCCC(C)C.I
InChIInChI=1S/C11H23N3O.HI/c1-4-6-13-11(12)14-7-9-15-8-5-10(2)3;/h4,10H,1,5-9H2,2-3H3,(H3,12,13,14);1H
InChIKeySWFKXESKJYBHBL-UHFFFAOYSA-N
XLogP1.76
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-butan-2-yl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110920371
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111971641
1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110925969
2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine
CID 136683160
1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074960
2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine;hydroiodide
CID 136703894
2-(2,2-difluoroethyl)-1-prop-2-enylguanidine
CID 131202418
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136924566
2-(4-methoxy-2,2-dimethylbutyl)-1-prop-2-enylguanidine;hydroiodide
CID 110032990
2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine
CID 136700136
2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine
CID 136703895
2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine
CID 136926090

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide (CID 136700125) is 2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide is C=CCN/C(N)=N/CCOCCC(C)C.I.
What is the InChIKey of 2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide?
The InChIKey is SWFKXESKJYBHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O.HI/c1-4-6-13-11(12)14-7-9-15-8-5-10(2)3;/h4,10H,1,5-9H2,2-3H3,(H3,12,13,14);1H.
What are the key properties of 2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide?
2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide has a molecular weight of 341.24 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutoxy)ethyl]-1-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136700125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).