2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide

C13H28IN3O — CID 136925765

IUPAC2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCCOCCCC)NCC.I
InChIInChI=1S/C13H27N3O.HI/c1-4-7-11-17-12-8-10-16-13(14-6-3)15-9-5-2;/h5H,2,4,6-12H2,1,3H3,(H2,14,15,16);1H
InChIKeyAYULELNLGBHNAS-UHFFFAOYSA-N
MW369.29 g/mol
LogP2.55
Rot. Bonds10

About 2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide

2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136925765) has the molecular formula C13H28IN3O and a molecular weight of 369.29 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID136925765
Molecular FormulaC13H28IN3O
Molecular Weight369.29 g/mol
Exact Mass369.13
IUPAC Name2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCCOCCCC)NCC.I
InChIInChI=1S/C13H27N3O.HI/c1-4-7-11-17-12-8-10-16-13(14-6-3)15-9-5-2;/h5H,2,4,6-12H2,1,3H3,(H2,14,15,16);1H
InChIKeyAYULELNLGBHNAS-UHFFFAOYSA-N
XLogP2.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 52.55
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-Methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110980292
2-Methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110980293
1-Prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 136700093
1-Prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 136700094
1-Ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 136925491
1-Ethyl-3-prop-2-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 136925492
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-prop-2-enylguanidine;hydroiodide
CID 109382139
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 109382927
3-(3-Ethoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497093
2-(3-Ethoxypropyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498977
3-(3-Butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498979
3-(3-Butoxypropyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498980

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide (CID 136925765) is 2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCCOCCCC)NCC.I.
What is the InChIKey of 2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is AYULELNLGBHNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O.HI/c1-4-7-11-17-12-8-10-16-13(14-6-3)15-9-5-2;/h5H,2,4,6-12H2,1,3H3,(H2,14,15,16);1H.
What are the key properties of 2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 369.29 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136925765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).