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

C23H33N5O2S — CID 111794465

IUPAC1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C23H33N5O2S/c1-4-24-23(25-17-20-11-9-19(2)10-12-20)26-18-21-7-5-6-8-22(21)31(29,30)28-15-13-27(3)14-16-28/h5-12H,4,13-18H2,1-3H3,(H2,24,25,26)
InChIKeyVHPISWWBNGEINC-UHFFFAOYSA-N
MW443.62 g/mol
LogP2.19
Rot. Bonds7

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

1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine (PubChem CID 111794465) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
PubChem CID111794465
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C23H33N5O2S/c1-4-24-23(25-17-20-11-9-19(2)10-12-20)26-18-21-7-5-6-8-22(21)31(29,30)28-15-13-27(3)14-16-28/h5-12H,4,13-18H2,1-3H3,(H2,24,25,26)
InChIKeyVHPISWWBNGEINC-UHFFFAOYSA-N
XLogP2.19
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 52.19
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-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111790426
1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111359958
1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110937364
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111797600
2-benzyl-1-ethyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110954073
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111796760
1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111794419
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111243459
3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 120504037
2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111813439
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 119116068
1-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124768

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine (CID 111794465) is 1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C)cc1)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The InChIKey is VHPISWWBNGEINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-4-24-23(25-17-20-11-9-19(2)10-12-20)26-18-21-7-5-6-8-22(21)31(29,30)28-15-13-27(3)14-16-28/h5-12H,4,13-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine has a molecular weight of 443.62 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine is sourced from PubChem (CID 111794465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).