1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine

C18H31N3O2S — CID 111890633

IUPAC1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H31N3O2S/c1-4-16(5-2)14-21-18(19-3)20-12-9-13-24(22,23)15-17-10-7-6-8-11-17/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3,(H2,19,20,21)
InChIKeyZYFGFLQDYCCOLE-UHFFFAOYSA-N
MW353.53 g/mol
LogP2.59
Rot. Bonds10

About 1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine

1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine (PubChem CID 111890633) has the molecular formula C18H31N3O2S and a molecular weight of 353.53 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
PubChem CID111890633
Molecular FormulaC18H31N3O2S
Molecular Weight353.53 g/mol
Exact Mass353.21
IUPAC Name1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H31N3O2S/c1-4-16(5-2)14-21-18(19-3)20-12-9-13-24(22,23)15-17-10-7-6-8-11-17/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3,(H2,19,20,21)
InChIKeyZYFGFLQDYCCOLE-UHFFFAOYSA-N
XLogP2.59
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244981
1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659247
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961097
1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717517
1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
CID 111358744
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417211
1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356630
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012365
1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681123

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine (CID 111890633) is 1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine is CCC(CC)CN/C(=N\C)NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine?
The InChIKey is ZYFGFLQDYCCOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S/c1-4-16(5-2)14-21-18(19-3)20-12-9-13-24(22,23)15-17-10-7-6-8-11-17/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine?
1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine has a molecular weight of 353.53 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine is sourced from PubChem (CID 111890633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).