1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine

C17H27N3O3 — CID 109462046

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1(C)COC1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C17H27N3O3/c1-17(12-22-13-17)11-19-16(18-2)20-14-6-4-7-15(10-14)23-9-5-8-21-3/h4,6-7,10H,5,8-9,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyNVFILOUGYULYHS-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.13
Rot. Bonds8

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine (PubChem CID 109462046) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine
PubChem CID109462046
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1(C)COC1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C17H27N3O3/c1-17(12-22-13-17)11-19-16(18-2)20-14-6-4-7-15(10-14)23-9-5-8-21-3/h4,6-7,10H,5,8-9,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyNVFILOUGYULYHS-UHFFFAOYSA-N
XLogP2.13
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.13
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'}

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Related Compounds

1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
1-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461702
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109462020
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
1-[(2-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460797
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
1-(2-methoxy-2-phenylethyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460347
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[(5-ethylthiophen-2-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461157
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109461462

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine (CID 109462046) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine is C/N=C(\NCC1(C)COC1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine?
The InChIKey is NVFILOUGYULYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(12-22-13-17)11-19-16(18-2)20-14-6-4-7-15(10-14)23-9-5-8-21-3/h4,6-7,10H,5,8-9,11-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine has a molecular weight of 321.42 g/mol, XLogP of 2.13, 8 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-[(3-methyloxetan-3-yl)methyl]guanidine is sourced from PubChem (CID 109462046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).