1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine

C17H29N3O2 — CID 110974471

IUPAC1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOC)NCc1ccc(COC(C)C)cc1
InChIInChI=1S/C17H29N3O2/c1-14(2)22-13-16-8-6-15(7-9-16)12-20-17(18-3)19-10-5-11-21-4/h6-9,14H,5,10-13H2,1-4H3,(H2,18,19,20)
InChIKeyFZEMUBNAOXVLHA-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.31
Rot. Bonds9

About 1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine

1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 110974471) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
PubChem CID110974471
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOC)NCc1ccc(COC(C)C)cc1
InChIInChI=1S/C17H29N3O2/c1-14(2)22-13-16-8-6-15(7-9-16)12-20-17(18-3)19-10-5-11-21-4/h6-9,14H,5,10-13H2,1-4H3,(H2,18,19,20)
InChIKeyFZEMUBNAOXVLHA-UHFFFAOYSA-N
XLogP2.31
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.31
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-methoxypropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110975071
2-methyl-1-(3-methylbutyl)-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110977822
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111183011
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403066
2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111124896
4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110973133
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111579584
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111280455
1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691981
1-(2-methoxyethyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 110941208
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973625

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine (CID 110974471) is 1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine is C/N=C(\NCCCOC)NCc1ccc(COC(C)C)cc1.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The InChIKey is FZEMUBNAOXVLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-14(2)22-13-16-8-6-15(7-9-16)12-20-17(18-3)19-10-5-11-21-4/h6-9,14H,5,10-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 307.44 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110974471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).