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

C18H31N5O2S — CID 111813422

IUPAC1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C18H31N5O2S/c1-15(2)8-9-20-18(19)21-14-16-6-4-5-7-17(16)26(24,25)23-12-10-22(3)11-13-23/h4-7,15H,8-14H2,1-3H3,(H3,19,20,21)
InChIKeyNRIVLEUONJRUIJ-UHFFFAOYSA-N
MW381.55 g/mol
LogP1.07
Rot. Bonds7

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

1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine (PubChem CID 111813422) has the molecular formula C18H31N5O2S and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
PubChem CID111813422
Molecular FormulaC18H31N5O2S
Molecular Weight381.55 g/mol
Exact Mass381.22
IUPAC Name1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C18H31N5O2S/c1-15(2)8-9-20-18(19)21-14-16-6-4-5-7-17(16)26(24,25)23-12-10-22(3)11-13-23/h4-7,15H,8-14H2,1-3H3,(H3,19,20,21)
InChIKeyNRIVLEUONJRUIJ-UHFFFAOYSA-N
XLogP1.07
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 51.07
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

2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111813439
1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111039807
1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111813424
3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 120504037
1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111790426
2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111039833
1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047218
3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 119888625
1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 111819238
1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 111074457
1-(2-fluorophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 24640967
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-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The IUPAC name of 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine (CID 111813422) is 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The canonical SMILES for 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine is CC(C)CCN/C(N)=N/Cc1ccccc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The InChIKey is NRIVLEUONJRUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S/c1-15(2)8-9-20-18(19)21-14-16-6-4-5-7-17(16)26(24,25)23-12-10-22(3)11-13-23/h4-7,15H,8-14H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine has a molecular weight of 381.55 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine is sourced from PubChem (CID 111813422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).