1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide

C15H24IN3O — CID 136925801

IUPAC1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCOc1cccc(C)c1)NCC.I
InChIInChI=1S/C15H23N3O.HI/c1-4-9-17-15(16-5-2)18-10-11-19-14-8-6-7-13(3)12-14;/h4,6-8,12H,1,5,9-11H2,2-3H3,(H2,16,17,18);1H
InChIKeyBNSSNFVAAQVUEJ-UHFFFAOYSA-N
MW389.28 g/mol
LogP2.73
Rot. Bonds7

About 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136925801) has the molecular formula C15H24IN3O and a molecular weight of 389.28 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID136925801
Molecular FormulaC15H24IN3O
Molecular Weight389.28 g/mol
Exact Mass389.10
IUPAC Name1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCOc1cccc(C)c1)NCC.I
InChIInChI=1S/C15H23N3O.HI/c1-4-9-17-15(16-5-2)18-10-11-19-14-8-6-7-13(3)12-14;/h4,6-8,12H,1,5,9-11H2,2-3H3,(H2,16,17,18);1H
InChIKeyBNSSNFVAAQVUEJ-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
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-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925431
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925495
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136922401
1-ethyl-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 62364211
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110975280
1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 110926794
1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317520
N,N-diethyl-3-[[ethylamino-[2-(3-methylphenoxy)ethylamino]methylidene]amino]propanamide
CID 111366859
1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 75534622
1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136926015
1-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925675
N-[2-[[ethylamino-[2-(3-methylphenoxy)ethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111366809

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide (CID 136925801) is 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCOc1cccc(C)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is BNSSNFVAAQVUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O.HI/c1-4-9-17-15(16-5-2)18-10-11-19-14-8-6-7-13(3)12-14;/h4,6-8,12H,1,5,9-11H2,2-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 389.28 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136925801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).