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

C21H37N5O3S — CID 111794419

IUPAC1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C21H37N5O3S/c1-4-5-16-29-17-8-11-23-21(22-2)24-18-19-9-6-7-10-20(19)30(27,28)26-14-12-25(3)13-15-26/h6-7,9-10H,4-5,8,11-18H2,1-3H3,(H2,22,23,24)
InChIKeyKLRHIRJBECHCSS-UHFFFAOYSA-N
MW439.63 g/mol
LogP1.49
Rot. Bonds11

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

1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine (PubChem CID 111794419) has the molecular formula C21H37N5O3S and a molecular weight of 439.63 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
PubChem CID111794419
Molecular FormulaC21H37N5O3S
Molecular Weight439.63 g/mol
Exact Mass439.26
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C21H37N5O3S/c1-4-5-16-29-17-8-11-23-21(22-2)24-18-19-9-6-7-10-20(19)30(27,28)26-14-12-25(3)13-15-26/h6-7,9-10H,4-5,8,11-18H2,1-3H3,(H2,22,23,24)
InChIKeyKLRHIRJBECHCSS-UHFFFAOYSA-N
XLogP1.49
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 51.49
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'}

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Related Compounds

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111796760
2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111792156
2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111793196
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111797600
1-(3-butoxypropyl)-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111239961
1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111790426
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111240376
1-(3-butoxypropyl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111239648
1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111240039
1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110952470
1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111239584
1-[2-(2-butoxyethoxy)ethyl]-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111694028

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine (CID 111794419) is 1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine is CCCCOCCCN/C(=N\C)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The InChIKey is KLRHIRJBECHCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3S/c1-4-5-16-29-17-8-11-23-21(22-2)24-18-19-9-6-7-10-20(19)30(27,28)26-14-12-25(3)13-15-26/h6-7,9-10H,4-5,8,11-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine has a molecular weight of 439.63 g/mol, XLogP of 1.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine is sourced from PubChem (CID 111794419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).