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

C18H31N3O3S — CID 111634870

IUPAC1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C18H31N3O3S/c1-6-19-17(20-13-15-8-7-9-16(12-15)24-4)21-14-18(2,3)10-11-25(5,22)23/h7-9,12H,6,10-11,13-14H2,1-5H3,(H2,19,20,21)
InChIKeyVGQDENDAUKYJOF-UHFFFAOYSA-N
MW369.53 g/mol
LogP2.21
Rot. Bonds9

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

1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine (PubChem CID 111634870) has the molecular formula C18H31N3O3S and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
PubChem CID111634870
Molecular FormulaC18H31N3O3S
Molecular Weight369.53 g/mol
Exact Mass369.21
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C18H31N3O3S/c1-6-19-17(20-13-15-8-7-9-16(12-15)24-4)21-14-18(2,3)10-11-25(5,22)23/h7-9,12H,6,10-11,13-14H2,1-5H3,(H2,19,20,21)
InChIKeyVGQDENDAUKYJOF-UHFFFAOYSA-N
XLogP2.21
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.21
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-methoxyphenyl)methyl]guanidine
CID 111634911
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250781
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111635005
3-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111250513
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111764227
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111634961
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111837041
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111251656
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111634798
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249513

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine (CID 111634870) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCC(C)(C)CCS(C)(=O)=O.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The InChIKey is VGQDENDAUKYJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3S/c1-6-19-17(20-13-15-8-7-9-16(12-15)24-4)21-14-18(2,3)10-11-25(5,22)23/h7-9,12H,6,10-11,13-14H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine has a molecular weight of 369.53 g/mol, XLogP of 2.21, 9 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-[(3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111634870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).