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

C23H41N5O — CID 111687190

IUPAC1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C23H41N5O/c1-7-24-23(25-16-20(5)29-22-11-9-8-10-19(22)4)26-17-21(18(2)3)28-14-12-27(6)13-15-28/h8-11,18,20-21H,7,12-17H2,1-6H3,(H2,24,25,26)
InChIKeyGKTHGBGBJHTUJV-UHFFFAOYSA-N
MW403.62 g/mol
LogP2.59
Rot. Bonds9

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

1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine (PubChem CID 111687190) has the molecular formula C23H41N5O and a molecular weight of 403.62 g/mol. Its IUPAC name is 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine
PubChem CID111687190
Molecular FormulaC23H41N5O
Molecular Weight403.62 g/mol
Exact Mass403.33
IUPAC Name1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C23H41N5O/c1-7-24-23(25-16-20(5)29-22-11-9-8-10-19(22)4)26-17-21(18(2)3)28-14-12-27(6)13-15-28/h8-11,18,20-21H,7,12-17H2,1-6H3,(H2,24,25,26)
InChIKeyGKTHGBGBJHTUJV-UHFFFAOYSA-N
XLogP2.59
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-[2-(2-methoxyphenoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111683676
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686759
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111686957
N-ethyl-2-[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111686449
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111686307
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135005
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111686902
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111687213
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847756
1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111870644
1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111870645
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349583

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine (CID 111687190) is 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine is CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCC(C)Oc1ccccc1C.
What is the InChIKey of 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine?
The InChIKey is GKTHGBGBJHTUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O/c1-7-24-23(25-16-20(5)29-22-11-9-8-10-19(22)4)26-17-21(18(2)3)28-14-12-27(6)13-15-28/h8-11,18,20-21H,7,12-17H2,1-6H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine?
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine has a molecular weight of 403.62 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine is sourced from PubChem (CID 111687190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).