1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine

C20H35N3O3S — CID 111634993

IUPAC1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
SMILESC/N=C(/NCC(C)COCc1ccccc1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C20H35N3O3S/c1-17(14-26-15-18-9-7-6-8-10-18)13-22-19(21-4)23-16-20(2,3)11-12-27(5,24)25/h6-10,17H,11-16H2,1-5H3,(H2,21,22,23)
InChIKeyOOAREEVAGJRVJG-UHFFFAOYSA-N
MW397.59 g/mol
LogP2.47
Rot. Bonds11

About 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine

1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine (PubChem CID 111634993) has the molecular formula C20H35N3O3S and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
PubChem CID111634993
Molecular FormulaC20H35N3O3S
Molecular Weight397.59 g/mol
Exact Mass397.24
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
SMILESC/N=C(/NCC(C)COCc1ccccc1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C20H35N3O3S/c1-17(14-26-15-18-9-7-6-8-10-18)13-22-19(21-4)23-16-20(2,3)11-12-27(5,24)25/h6-10,17H,11-16H2,1-5H3,(H2,21,22,23)
InChIKeyOOAREEVAGJRVJG-UHFFFAOYSA-N
XLogP2.47
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 52.47
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-tert-butylsulfonylethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111573522
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178273
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111578272
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111953372
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine
CID 110980075
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111634726
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111634880
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111634731
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 110973602
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methylguanidine;hydroiodide
CID 111634976
1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111945765
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111634883

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine (CID 111634993) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine is C/N=C(/NCC(C)COCc1ccccc1)NCC(C)(C)CCS(C)(=O)=O.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The InChIKey is OOAREEVAGJRVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3S/c1-17(14-26-15-18-9-7-6-8-10-18)13-22-19(21-4)23-16-20(2,3)11-12-27(5,24)25/h6-10,17H,11-16H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine has a molecular weight of 397.59 g/mol, XLogP of 2.47, 11 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)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine is sourced from PubChem (CID 111634993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).