1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

C16H28N4O2S — CID 111634798

IUPAC1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C16H28N4O2S/c1-5-17-15(19-12-14-8-6-7-10-18-14)20-13-16(2,3)9-11-23(4,21)22/h6-8,10H,5,9,11-13H2,1-4H3,(H2,17,19,20)
InChIKeyQFBGEVDZSOMUKQ-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.60
Rot. Bonds8

About 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 111634798) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
PubChem CID111634798
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C16H28N4O2S/c1-5-17-15(19-12-14-8-6-7-10-18-14)20-13-16(2,3)9-11-23(4,21)22/h6-8,10H,5,9,11-13H2,1-4H3,(H2,17,19,20)
InChIKeyQFBGEVDZSOMUKQ-UHFFFAOYSA-N
XLogP1.60
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.60
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-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111635005
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111634791
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111634911
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970542
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111634735
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111634870
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-ethyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110969830
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111634961
N-tert-butyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110969575
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968748
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111826235

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (CID 111634798) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccn1)NCC(C)(C)CCS(C)(=O)=O.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is QFBGEVDZSOMUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-5-17-15(19-12-14-8-6-7-10-18-14)20-13-16(2,3)9-11-23(4,21)22/h6-8,10H,5,9,11-13H2,1-4H3,(H2,17,19,20).
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 340.49 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 111634798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).