1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C20H36N4O2 — CID 111402223

IUPAC1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1cccc(OCCN(C)C)c1
InChIInChI=1S/C20H36N4O2/c1-17(2)16-25-12-7-10-22-20(21-3)23-15-18-8-6-9-19(14-18)26-13-11-24(4)5/h6,8-9,14,17H,7,10-13,15-16H2,1-5H3,(H2,21,22,23)
InChIKeyGDYKDMHXHIZJGH-UHFFFAOYSA-N
MW364.53 g/mol
LogP2.35
Rot. Bonds12

About 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111402223) has the molecular formula C20H36N4O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111402223
Molecular FormulaC20H36N4O2
Molecular Weight364.53 g/mol
Exact Mass364.28
IUPAC Name1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1cccc(OCCN(C)C)c1
InChIInChI=1S/C20H36N4O2/c1-17(2)16-25-12-7-10-22-20(21-3)23-15-18-8-6-9-19(14-18)26-13-11-24(4)5/h6,8-9,14,17H,7,10-13,15-16H2,1-5H3,(H2,21,22,23)
InChIKeyGDYKDMHXHIZJGH-UHFFFAOYSA-N
XLogP2.35
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 52.35
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-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401137
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110976938
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973110
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400697
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403692
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200025
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402469
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111401817
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401816
1-(3-methoxypropyl)-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973632
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647155
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245291

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111402223) is 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCc1cccc(OCCN(C)C)c1.
What is the InChIKey of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is GDYKDMHXHIZJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2/c1-17(2)16-25-12-7-10-22-20(21-3)23-15-18-8-6-9-19(14-18)26-13-11-24(4)5/h6,8-9,14,17H,7,10-13,15-16H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 364.53 g/mol, XLogP of 2.35, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111402223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).