1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide

C16H28IN3O2 — CID 111183011

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)C)NCc1ccc(OC)cc1.I
InChIInChI=1S/C16H27N3O2.HI/c1-13(2)21-11-5-10-18-16(17-3)19-12-14-6-8-15(20-4)9-7-14;/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyAVYLTPMZXZLVDB-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.79
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (PubChem CID 111183011) has the molecular formula C16H28IN3O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
PubChem CID111183011
Molecular FormulaC16H28IN3O2
Molecular Weight421.32 g/mol
Exact Mass421.12
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOC(C)C)NCc1ccc(OC)cc1.I
InChIInChI=1S/C16H27N3O2.HI/c1-13(2)21-11-5-10-18-16(17-3)19-12-14-6-8-15(20-4)9-7-14;/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyAVYLTPMZXZLVDB-UHFFFAOYSA-N
XLogP2.79
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 110974471
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246706
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111182561
1-(3-butoxypropyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111238965
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246656
4-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410200
1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183775
1-[[4-(methoxymethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183623
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403066

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide (CID 111183011) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is C/N=C(\NCCCOC(C)C)NCc1ccc(OC)cc1.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
The InChIKey is AVYLTPMZXZLVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.HI/c1-13(2)21-11-5-10-18-16(17-3)19-12-14-6-8-15(20-4)9-7-14;/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide has a molecular weight of 421.32 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111183011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).