1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

C23H41N5O2 — CID 111683676

IUPAC1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C23H41N5O2/c1-7-24-23(25-16-19(4)30-22-11-9-8-10-21(22)29-6)26-17-20(18(2)3)28-14-12-27(5)13-15-28/h8-11,18-20H,7,12-17H2,1-6H3,(H2,24,25,26)
InChIKeyPWRKHRSLXVFNPI-UHFFFAOYSA-N
MW419.61 g/mol
LogP2.29
Rot. Bonds10

About 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111683676) has the molecular formula C23H41N5O2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID111683676
Molecular FormulaC23H41N5O2
Molecular Weight419.61 g/mol
Exact Mass419.33
IUPAC Name1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C23H41N5O2/c1-7-24-23(25-16-19(4)30-22-11-9-8-10-21(22)29-6)26-17-20(18(2)3)28-14-12-27(5)13-15-28/h8-11,18-20H,7,12-17H2,1-6H3,(H2,24,25,26)
InChIKeyPWRKHRSLXVFNPI-UHFFFAOYSA-N
XLogP2.29
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111687190
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111503228
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111988670
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111683724
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686759
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111683342
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135005
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111182465
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111574544
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111988238
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111683209

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111683676) is 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCC(C)Oc1ccccc1OC.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is PWRKHRSLXVFNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O2/c1-7-24-23(25-16-19(4)30-22-11-9-8-10-21(22)29-6)26-17-20(18(2)3)28-14-12-27(5)13-15-28/h8-11,18-20H,7,12-17H2,1-6H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 419.61 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111683676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).