1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide

C12H24IN3O2 — CID 110981184

IUPAC1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CC1(O)CCOCC1)NCC.I
InChIInChI=1S/C12H23N3O2.HI/c1-3-7-14-11(13-4-2)15-10-12(16)5-8-17-9-6-12;/h3,16H,1,4-10H2,2H3,(H2,13,14,15);1H
InChIKeyIYNFBPWGOCZOTJ-UHFFFAOYSA-N
MW369.25 g/mol
LogP0.89
Rot. Bonds5

About 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110981184) has the molecular formula C12H24IN3O2 and a molecular weight of 369.25 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110981184
Molecular FormulaC12H24IN3O2
Molecular Weight369.25 g/mol
Exact Mass369.09
IUPAC Name1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CC1(O)CCOCC1)NCC.I
InChIInChI=1S/C12H23N3O2.HI/c1-3-7-14-11(13-4-2)15-10-12(16)5-8-17-9-6-12;/h3,16H,1,4-10H2,2H3,(H2,13,14,15);1H
InChIKeyIYNFBPWGOCZOTJ-UHFFFAOYSA-N
XLogP0.89
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548640
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495191
1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111152333
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-prop-2-enylguanidine
CID 111908037
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980036
1-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine
CID 75533484
1-ethyl-3-prop-2-enyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110980027
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111230242
1-(3,3-diphenylpropyl)-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111233800
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
CID 111197048
2-[2-(4-hydroxyoxan-4-yl)ethyl]-1-prop-2-enylguanidine;hydroiodide
CID 137158975
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-enylguanidine
CID 110982843

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 110981184) is 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CC1(O)CCOCC1)NCC.I.
What is the InChIKey of 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is IYNFBPWGOCZOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2.HI/c1-3-7-14-11(13-4-2)15-10-12(16)5-8-17-9-6-12;/h3,16H,1,4-10H2,2H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 369.25 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110981184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).