2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide

C18H24IN3O — CID 111800265

IUPAC2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide
SMILESCCC(C/N=C(\N)Nc1ccccc1)Oc1cccc(C)c1.I
InChIInChI=1S/C18H23N3O.HI/c1-3-16(22-17-11-7-8-14(2)12-17)13-20-18(19)21-15-9-5-4-6-10-15;/h4-12,16H,3,13H2,1-2H3,(H3,19,20,21);1H
InChIKeySPLKLKZUKXWQNM-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.20
Rot. Bonds6

About 2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide

2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide (PubChem CID 111800265) has the molecular formula C18H24IN3O and a molecular weight of 425.31 g/mol. Its IUPAC name is 2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide
PubChem CID111800265
Molecular FormulaC18H24IN3O
Molecular Weight425.31 g/mol
Exact Mass425.10
IUPAC Name2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide
SMILESCCC(C/N=C(\N)Nc1ccccc1)Oc1cccc(C)c1.I
InChIInChI=1S/C18H23N3O.HI/c1-3-16(22-17-11-7-8-14(2)12-17)13-20-18(19)21-15-9-5-4-6-10-15;/h4-12,16H,3,13H2,1-2H3,(H3,19,20,21);1H
InChIKeySPLKLKZUKXWQNM-UHFFFAOYSA-N
XLogP4.20
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.20
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'}

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Related Compounds

1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)butyl]guanidine;hydroiodide
CID 111800259
2-[2-(3-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
CID 111465350
2-[2-(3-methylphenoxy)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111800214
2-[2-(3-methylphenyl)propyl]-1-phenylguanidine
CID 111459323
2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111800215
2-(2-phenoxypropyl)-1-phenylguanidine
CID 111179320
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111599592
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111093267
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111082503
2-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 111970141
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
1-(4-ethylphenyl)-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111801523

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide (CID 111800265) is 2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide is CCC(C/N=C(\N)Nc1ccccc1)Oc1cccc(C)c1.I.
What is the InChIKey of 2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide?
The InChIKey is SPLKLKZUKXWQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.HI/c1-3-16(22-17-11-7-8-14(2)12-17)13-20-18(19)21-15-9-5-4-6-10-15;/h4-12,16H,3,13H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide?
2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide has a molecular weight of 425.31 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenoxy)butyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 111800265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).