2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide

C12H26IN3O — CID 110029234

IUPAC2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCCOC(C)C.I
InChIInChI=1S/C12H25N3O.HI/c1-10(2)9-15-12(13)14-7-5-6-8-16-11(3)4;/h11H,1,5-9H2,2-4H3,(H3,13,14,15);1H
InChIKeyVQYZQBCXPLWBJD-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.29
Rot. Bonds8

About 2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide

2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide (PubChem CID 110029234) has the molecular formula C12H26IN3O and a molecular weight of 355.26 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide
PubChem CID110029234
Molecular FormulaC12H26IN3O
Molecular Weight355.26 g/mol
Exact Mass355.11
IUPAC Name2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCCCOC(C)C.I
InChIInChI=1S/C12H25N3O.HI/c1-10(2)9-15-12(13)14-7-5-6-8-16-11(3)4;/h11H,1,5-9H2,2-4H3,(H3,13,14,15);1H
InChIKeyVQYZQBCXPLWBJD-UHFFFAOYSA-N
XLogP2.29
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.29
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

2-(2-methylprop-2-enyl)-1-octylguanidine;hydroiodide
CID 109394322
2-methyl-N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]propanamide;hydroiodide
CID 109467818
1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029189
1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine
CID 111637998
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025405
2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549439
1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111079714
tert-butyl N-[3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propyl]-N-propan-2-ylcarbamate;hydroiodide
CID 111100682
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111025406
1-[3-(dipropylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111077469
tert-butyl 7-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]heptanoate
CID 111811348
2-(2-methylprop-2-enyl)-1-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059920

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide (CID 110029234) is 2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCCCOC(C)C.I.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide?
The InChIKey is VQYZQBCXPLWBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O.HI/c1-10(2)9-15-12(13)14-7-5-6-8-16-11(3)4;/h11H,1,5-9H2,2-4H3,(H3,13,14,15);1H.
What are the key properties of 2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide?
2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide has a molecular weight of 355.26 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-(4-propan-2-yloxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 110029234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).