1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine

C21H30N4O3 — CID 111410797

IUPAC1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NCc1ccc(NCCOC)cc1
InChIInChI=1S/C21H30N4O3/c1-22-21(24-13-15-28-20-10-8-19(27-3)9-11-20)25-16-17-4-6-18(7-5-17)23-12-14-26-2/h4-11,23H,12-16H2,1-3H3,(H2,22,24,25)
InChIKeyPQWRKUAYDUMBEU-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.50
Rot. Bonds11

About 1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine

1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine (PubChem CID 111410797) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
PubChem CID111410797
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NCc1ccc(NCCOC)cc1
InChIInChI=1S/C21H30N4O3/c1-22-21(24-13-15-28-20-10-8-19(27-3)9-11-20)25-16-17-4-6-18(7-5-17)23-12-14-26-2/h4-11,23H,12-16H2,1-3H3,(H2,22,24,25)
InChIKeyPQWRKUAYDUMBEU-UHFFFAOYSA-N
XLogP2.50
TPSA76.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.50
H-Bond Donors ≤ 53
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-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110940455
1-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111151278
4-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410200
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111409989
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111182561
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
1-[(5-ethylthiophen-2-yl)methyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111957520
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629077
1-(3-methoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973933
1-[(3-chlorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111175984
1-(2-methoxyethyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110939349

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine (CID 111410797) is 1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine is C/N=C(\NCCOc1ccc(OC)cc1)NCc1ccc(NCCOC)cc1.
What is the InChIKey of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The InChIKey is PQWRKUAYDUMBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-22-21(24-13-15-28-20-10-8-19(27-3)9-11-20)25-16-17-4-6-18(7-5-17)23-12-14-26-2/h4-11,23H,12-16H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine has a molecular weight of 386.50 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine is sourced from PubChem (CID 111410797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).