1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine

C21H35N3O4 — CID 111768805

IUPAC1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOCCOC)NCc1cccc(COC2CCOCC2)c1
InChIInChI=1S/C21H35N3O4/c1-22-21(23-9-4-10-26-14-13-25-2)24-16-18-5-3-6-19(15-18)17-28-20-7-11-27-12-8-20/h3,5-6,15,20H,4,7-14,16-17H2,1-2H3,(H2,22,23,24)
InChIKeyHBHWPEOIENLPSU-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.10
Rot. Bonds12

About 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 111768805) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
PubChem CID111768805
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOCCOC)NCc1cccc(COC2CCOCC2)c1
InChIInChI=1S/C21H35N3O4/c1-22-21(23-9-4-10-26-14-13-25-2)24-16-18-5-3-6-19(15-18)17-28-20-7-11-27-12-8-20/h3,5-6,15,20H,4,7-14,16-17H2,1-2H3,(H2,22,23,24)
InChIKeyHBHWPEOIENLPSU-UHFFFAOYSA-N
XLogP2.10
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763326
2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine
CID 111763487
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768835
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406632
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768047
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763594
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763100
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111767252
2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762430
1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404890
1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758821
1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110973519

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine (CID 111768805) is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine is C/N=C(\NCCCOCCOC)NCc1cccc(COC2CCOCC2)c1.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
The InChIKey is HBHWPEOIENLPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-22-21(23-9-4-10-26-14-13-25-2)24-16-18-5-3-6-19(15-18)17-28-20-7-11-27-12-8-20/h3,5-6,15,20H,4,7-14,16-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 393.53 g/mol, XLogP of 2.10, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111768805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).