1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

C19H32N4O2S — CID 111417211

IUPAC1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCCN1CCCCC1
InChIInChI=1S/C19H32N4O2S/c1-20-19(22-12-15-23-13-6-3-7-14-23)21-11-8-16-26(24,25)17-18-9-4-2-5-10-18/h2,4-5,9-10H,3,6-8,11-17H2,1H3,(H2,20,21,22)
InChIKeyAOBVQSHSNIQCGG-UHFFFAOYSA-N
MW380.56 g/mol
LogP1.64
Rot. Bonds9

About 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111417211) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111417211
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Name1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESC/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCCN1CCCCC1
InChIInChI=1S/C19H32N4O2S/c1-20-19(22-12-15-23-13-6-3-7-14-23)21-11-8-16-26(24,25)17-18-9-4-2-5-10-18/h2,4-5,9-10H,3,6-8,11-17H2,1H3,(H2,20,21,22)
InChIKeyAOBVQSHSNIQCGG-UHFFFAOYSA-N
XLogP1.64
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111321130
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415768
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012365
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415389
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)-3-(2-ethylbutyl)-2-methylguanidine
CID 111890633
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416549
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769200
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961097

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (CID 111417211) is 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is C/N=C(/NCCCS(=O)(=O)Cc1ccccc1)NCCN1CCCCC1.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is AOBVQSHSNIQCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-20-19(22-12-15-23-13-6-3-7-14-23)21-11-8-16-26(24,25)17-18-9-4-2-5-10-18/h2,4-5,9-10H,3,6-8,11-17H2,1H3,(H2,20,21,22).
What are the key properties of 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 380.56 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111417211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).