1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine

C19H33N5O3S — CID 111790426

IUPAC1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N1CCN(C)CC1)NCCCOC
InChIInChI=1S/C19H33N5O3S/c1-4-20-19(21-10-7-15-27-3)22-16-17-8-5-6-9-18(17)28(25,26)24-13-11-23(2)12-14-24/h5-6,8-9H,4,7,10-16H2,1-3H3,(H2,20,21,22)
InChIKeyIUPQENAASBEOKR-UHFFFAOYSA-N
MW411.57 g/mol
LogP0.71
Rot. Bonds9

About 1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine

1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine (PubChem CID 111790426) has the molecular formula C19H33N5O3S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
PubChem CID111790426
Molecular FormulaC19H33N5O3S
Molecular Weight411.57 g/mol
Exact Mass411.23
IUPAC Name1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N1CCN(C)CC1)NCCCOC
InChIInChI=1S/C19H33N5O3S/c1-4-20-19(21-10-7-15-27-3)22-16-17-8-5-6-9-18(17)28(25,26)24-13-11-23(2)12-14-24/h5-6,8-9H,4,7,10-16H2,1-3H3,(H2,20,21,22)
InChIKeyIUPQENAASBEOKR-UHFFFAOYSA-N
XLogP0.71
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 50.71
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'}

Analyze 1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110976483
1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111794465
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111405448
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 119116068
2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111813439
1-ethyl-3-(3-methoxypropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975941
1-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124768
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111174534
1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110974120
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111216334
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111881403
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111636394

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine (CID 111790426) is 1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1S(=O)(=O)N1CCN(C)CC1)NCCCOC.
What is the InChIKey of 1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The InChIKey is IUPQENAASBEOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3S/c1-4-20-19(21-10-7-15-27-3)22-16-17-8-5-6-9-18(17)28(25,26)24-13-11-23(2)12-14-24/h5-6,8-9H,4,7,10-16H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine has a molecular weight of 411.57 g/mol, XLogP of 0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine is sourced from PubChem (CID 111790426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).