1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine

C18H31N3O2S — CID 111635005

IUPAC1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C18H31N3O2S/c1-6-19-17(20-13-16-9-7-15(2)8-10-16)21-14-18(3,4)11-12-24(5,22)23/h7-10H,6,11-14H2,1-5H3,(H2,19,20,21)
InChIKeyIABMXDBEKSNABM-UHFFFAOYSA-N
MW353.53 g/mol
LogP2.51
Rot. Bonds8

About 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine

1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 111635005) has the molecular formula C18H31N3O2S and a molecular weight of 353.53 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
PubChem CID111635005
Molecular FormulaC18H31N3O2S
Molecular Weight353.53 g/mol
Exact Mass353.21
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C18H31N3O2S/c1-6-19-17(20-13-16-9-7-15(2)8-10-16)21-14-18(3,4)11-12-24(5,22)23/h7-10H,6,11-14H2,1-5H3,(H2,19,20,21)
InChIKeyIABMXDBEKSNABM-UHFFFAOYSA-N
XLogP2.51
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxyphenyl)methyl]guanidine
CID 111634911
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111634961
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111634829
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-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513279
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111634798
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111634731
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111634791
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 109465001
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111716194
N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111244201

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine (CID 111635005) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)cc1)NCC(C)(C)CCS(C)(=O)=O.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is IABMXDBEKSNABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S/c1-6-19-17(20-13-16-9-7-15(2)8-10-16)21-14-18(3,4)11-12-24(5,22)23/h7-10H,6,11-14H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine?
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 353.53 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111635005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).