1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide

C15H24IN3O — CID 110980003

IUPAC1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1cccc(COC)c1)NCC.I
InChIInChI=1S/C15H23N3O.HI/c1-4-9-17-15(16-5-2)18-11-13-7-6-8-14(10-13)12-19-3;/h4,6-8,10H,1,5,9,11-12H2,2-3H3,(H2,16,17,18);1H
InChIKeyCMSUBNQWSRFVPU-UHFFFAOYSA-N
MW389.28 g/mol
LogP2.69
Rot. Bonds7

About 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110980003) has the molecular formula C15H24IN3O and a molecular weight of 389.28 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110980003
Molecular FormulaC15H24IN3O
Molecular Weight389.28 g/mol
Exact Mass389.10
IUPAC Name1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1cccc(COC)c1)NCC.I
InChIInChI=1S/C15H23N3O.HI/c1-4-9-17-15(16-5-2)18-11-13-7-6-8-14(10-13)12-19-3;/h4,6-8,10H,1,5,9,11-12H2,2-3H3,(H2,16,17,18);1H
InChIKeyCMSUBNQWSRFVPU-UHFFFAOYSA-N
XLogP2.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-3-prop-2-enyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110980478
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556795
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110979920
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199259
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474783
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111250251
1,3-diethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110928028
1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111239680
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004774
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216704
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 110980962
N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110982476

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide (CID 110980003) is 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/Cc1cccc(COC)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is CMSUBNQWSRFVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O.HI/c1-4-9-17-15(16-5-2)18-11-13-7-6-8-14(10-13)12-19-3;/h4,6-8,10H,1,5,9,11-12H2,2-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 389.28 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110980003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).