2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine

C12H25N3O — CID 136926090

IUPAC2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCOCCCC)NCC
InChIInChI=1S/C12H25N3O/c1-4-7-10-16-11-9-15-12(13-6-3)14-8-5-2/h5H,2,4,6-11H2,1,3H3,(H2,13,14,15)
InChIKeyMJYREZNACFVVJH-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.54
Rot. Bonds9

About 2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine

2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine (PubChem CID 136926090) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine
PubChem CID136926090
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCOCCCC)NCC
InChIInChI=1S/C12H25N3O/c1-4-7-10-16-11-9-15-12(13-6-3)14-8-5-2/h5H,2,4,6-11H2,1,3H3,(H2,13,14,15)
InChIKeyMJYREZNACFVVJH-UHFFFAOYSA-N
XLogP1.54
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.54
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136924566
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
2-[4-(diethylamino)butyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925526
2-[[(3-butoxypropylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111240081
2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925989
2-(2-butoxyethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111238012
methyl 7-[[ethylamino-(prop-2-enylamino)methylidene]amino]heptanoate;hydroiodide
CID 136926037
2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965863
N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 136925839
2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925431
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111494992
1,3-diethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110926989

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine?
The IUPAC name of 2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine (CID 136926090) is 2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine.
What is the SMILES notation for 2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine?
The canonical SMILES for 2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine is C=CCN/C(=N/CCOCCCC)NCC.
What is the InChIKey of 2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine?
The InChIKey is MJYREZNACFVVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-4-7-10-16-11-9-15-12(13-6-3)14-8-5-2/h5H,2,4,6-11H2,1,3H3,(H2,13,14,15).
What are the key properties of 2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine?
2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine has a molecular weight of 227.35 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine is sourced from PubChem (CID 136926090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).