1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide

C22H32IN3O3 — CID 109460371

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOc1ccccc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C22H31N3O3.HI/c1-23-22(24-14-6-7-16-27-20-11-4-3-5-12-20)25-19-10-8-13-21(18-19)28-17-9-15-26-2;/h3-5,8,10-13,18H,6-7,9,14-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyTVFCCEKFHKMLQS-UHFFFAOYSA-N
MW513.42 g/mol
LogP4.57
Rot. Bonds12

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide (PubChem CID 109460371) has the molecular formula C22H32IN3O3 and a molecular weight of 513.42 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
PubChem CID109460371
Molecular FormulaC22H32IN3O3
Molecular Weight513.42 g/mol
Exact Mass513.15
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCOc1ccccc1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C22H31N3O3.HI/c1-23-22(24-14-6-7-16-27-20-11-4-3-5-12-20)25-19-10-8-13-21(18-19)28-17-9-15-26-2;/h3-5,8,10-13,18H,6-7,9,14-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyTVFCCEKFHKMLQS-UHFFFAOYSA-N
XLogP4.57
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 109461788
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
1-[3-[di(propan-2-yl)amino]propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461399
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109462425
1-[2-(benzenesulfonyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461484
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109461091
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
1-(2-methoxy-2-phenylethyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460347
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 109461092
1-[(2-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460797

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide (CID 109460371) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide is C/N=C(\NCCCCOc1ccccc1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
The InChIKey is TVFCCEKFHKMLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.HI/c1-23-22(24-14-6-7-16-27-20-11-4-3-5-12-20)25-19-10-8-13-21(18-19)28-17-9-15-26-2;/h3-5,8,10-13,18H,6-7,9,14-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 109460371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).