1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

C19H33N3O3 — CID 109460678

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCC(OC)C(C)(C)C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C19H33N3O3/c1-19(2,3)17(24-6)14-21-18(20-4)22-15-9-7-10-16(13-15)25-12-8-11-23-5/h7,9-10,13,17H,8,11-12,14H2,1-6H3,(H2,20,21,22)
InChIKeyGBXIBZMTAJQCLF-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.15
Rot. Bonds9

About 1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine

1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (PubChem CID 109460678) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
PubChem CID109460678
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
SMILESC/N=C(\NCC(OC)C(C)(C)C)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C19H33N3O3/c1-19(2,3)17(24-6)14-21-18(20-4)22-15-9-7-10-16(13-15)25-12-8-11-23-5/h7,9-10,13,17H,8,11-12,14H2,1-6H3,(H2,20,21,22)
InChIKeyGBXIBZMTAJQCLF-UHFFFAOYSA-N
XLogP3.15
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.15
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-(2-methoxy-2-phenylethyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460347
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462186
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
tert-butyl 2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]acetate;hydroiodide
CID 109460295
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460088
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460744
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 109461092
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-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109461476
tert-butyl N-[3-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109461091
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine (CID 109460678) is 1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is C/N=C(\NCC(OC)C(C)(C)C)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
The InChIKey is GBXIBZMTAJQCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-19(2,3)17(24-6)14-21-18(20-4)22-15-9-7-10-16(13-15)25-12-8-11-23-5/h7,9-10,13,17H,8,11-12,14H2,1-6H3,(H2,20,21,22).
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine?
1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine has a molecular weight of 351.49 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine is sourced from PubChem (CID 109460678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).