1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine

C13H21N3O2 — CID 109462402

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C13H21N3O2/c1-14-13(15-2)16-11-6-4-7-12(10-11)18-9-5-8-17-3/h4,6-7,10H,5,8-9H2,1-3H3,(H2,14,15,16)
InChIKeyDTCDOKYTQCKGKS-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.72
Rot. Bonds6

About 1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine

1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine (PubChem CID 109462402) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
PubChem CID109462402
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C13H21N3O2/c1-14-13(15-2)16-11-6-4-7-12(10-11)18-9-5-8-17-3/h4,6-7,10H,5,8-9H2,1-3H3,(H2,14,15,16)
InChIKeyDTCDOKYTQCKGKS-UHFFFAOYSA-N
XLogP1.72
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.72
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'}

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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-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
CID 109460271
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 109461788
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine
CID 109462046
methyl 5-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109461516
1-[(2-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460797
1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460678

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine (CID 109462402) is 1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine is C/N=C(\NC)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine?
The InChIKey is DTCDOKYTQCKGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-14-13(15-2)16-11-6-4-7-12(10-11)18-9-5-8-17-3/h4,6-7,10H,5,8-9H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine?
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine has a molecular weight of 251.33 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine is sourced from PubChem (CID 109462402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).