1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine

C20H34N4O2S — CID 111891807

IUPAC1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NCc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H34N4O2S/c1-4-17(5-2)15-22-20(21-3)23-16-18-10-9-11-19(14-18)27(25,26)24-12-7-6-8-13-24/h9-11,14,17H,4-8,12-13,15-16H2,1-3H3,(H2,21,22,23)
InChIKeyQYNOAAULXRKRMB-UHFFFAOYSA-N
MW394.59 g/mol
LogP2.96
Rot. Bonds8

About 1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine

1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111891807) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111891807
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC Name1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NCc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H34N4O2S/c1-4-17(5-2)15-22-20(21-3)23-16-18-10-9-11-19(14-18)27(25,26)24-12-7-6-8-13-24/h9-11,14,17H,4-8,12-13,15-16H2,1-3H3,(H2,21,22,23)
InChIKeyQYNOAAULXRKRMB-UHFFFAOYSA-N
XLogP2.96
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)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

1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151667
1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111896985
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703701
1-cyclopentyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110991501
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111845370
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906539
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317440
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351188
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111950225
1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111142887
2-methyl-3-(methylamino)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]propanamide;hydrochloride
CID 119765108

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111891807) is 1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine is CCC(CC)CN/C(=N\C)NCc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is QYNOAAULXRKRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-4-17(5-2)15-22-20(21-3)23-16-18-10-9-11-19(14-18)27(25,26)24-12-7-6-8-13-24/h9-11,14,17H,4-8,12-13,15-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 394.59 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111891807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).