1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide

C16H28IN3O2 — CID 111158390

IUPAC1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C16H27N3O2.HI/c1-5-6-12-19(3)16(17-2)18-11-13-21-15-9-7-14(20-4)8-10-15;/h7-10H,5-6,11-13H2,1-4H3,(H,17,18);1H
InChIKeyGTRQPIWSMRJFGW-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.00
Rot. Bonds8

About 1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide

1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111158390) has the molecular formula C16H28IN3O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111158390
Molecular FormulaC16H28IN3O2
Molecular Weight421.32 g/mol
Exact Mass421.12
IUPAC Name1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C16H27N3O2.HI/c1-5-6-12-19(3)16(17-2)18-11-13-21-15-9-7-14(20-4)8-10-15;/h7-10H,5-6,11-13H2,1-4H3,(H,17,18);1H
InChIKeyGTRQPIWSMRJFGW-UHFFFAOYSA-N
XLogP3.00
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111158096
1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
CID 108990542
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111271914
1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984733
1-butyl-3-[3-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150409
1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethyl-3-prop-2-ynylguanidine
CID 75421199
1-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111308272
1-butyl-3-[3-(3-methoxyphenyl)propyl]-1,2-dimethylguanidine
CID 111160557
3-[3-(4-methoxyphenoxy)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424644
1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide
CID 111159574
3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499216

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide (CID 111158390) is 1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide is CCCCN(C)/C(=N\C)NCCOc1ccc(OC)cc1.I.
What is the InChIKey of 1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is GTRQPIWSMRJFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.HI/c1-5-6-12-19(3)16(17-2)18-11-13-21-15-9-7-14(20-4)8-10-15;/h7-10H,5-6,11-13H2,1-4H3,(H,17,18);1H.
What are the key properties of 1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide?
1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 421.32 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111158390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).