2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide

C15H24IN3O — CID 110980726

IUPAC2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCCOc1ccc(C)cc1.I
InChIInChI=1S/C15H23N3O.HI/c1-4-10-17-15(16-3)18-11-5-12-19-14-8-6-13(2)7-9-14;/h4,6-9H,1,5,10-12H2,2-3H3,(H2,16,17,18);1H
InChIKeyQEGHYMJYUREHGS-UHFFFAOYSA-N
MW389.28 g/mol
LogP2.73
Rot. Bonds7

About 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide

2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110980726) has the molecular formula C15H24IN3O and a molecular weight of 389.28 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110980726
Molecular FormulaC15H24IN3O
Molecular Weight389.28 g/mol
Exact Mass389.10
IUPAC Name2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCCOc1ccc(C)cc1.I
InChIInChI=1S/C15H23N3O.HI/c1-4-10-17-15(16-3)18-11-5-12-19-14-8-6-13(2)7-9-14;/h4,6-9H,1,5,10-12H2,2-3H3,(H2,16,17,18);1H
InChIKeyQEGHYMJYUREHGS-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-methyl-1-[4-(4-methylphenoxy)butyl]-3-prop-2-enylguanidine
CID 110980541
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980785
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110974758
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 110940234
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790762
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246656
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277836
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276879
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111499478

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide (CID 110980726) is 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCCCOc1ccc(C)cc1.I.
What is the InChIKey of 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is QEGHYMJYUREHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O.HI/c1-4-10-17-15(16-3)18-11-5-12-19-14-8-6-13(2)7-9-14;/h4,6-9H,1,5,10-12H2,2-3H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide?
2-methyl-1-[3-(4-methylphenoxy)propyl]-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 2-methyl-1-[3-(4-methylphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110980726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).