1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

C19H34N4O3S — CID 111690240

IUPAC1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1ccccc1OC(C)(C)C
InChIInChI=1S/C19H34N4O3S/c1-7-27(24,25)23(6)14-10-13-21-18(20-5)22-15-16-11-8-9-12-17(16)26-19(2,3)4/h8-9,11-12H,7,10,13-15H2,1-6H3,(H2,20,21,22)
InChIKeyMJUAXTYRUVCOSM-UHFFFAOYSA-N
MW398.57 g/mol
LogP2.20
Rot. Bonds9

About 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine

1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (PubChem CID 111690240) has the molecular formula C19H34N4O3S and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
PubChem CID111690240
Molecular FormulaC19H34N4O3S
Molecular Weight398.57 g/mol
Exact Mass398.24
IUPAC Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1ccccc1OC(C)(C)C
InChIInChI=1S/C19H34N4O3S/c1-7-27(24,25)23(6)14-10-13-21-18(20-5)22-15-16-11-8-9-12-17(16)26-19(2,3)4/h8-9,11-12H,7,10,13-15H2,1-6H3,(H2,20,21,22)
InChIKeyMJUAXTYRUVCOSM-UHFFFAOYSA-N
XLogP2.20
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 52.20
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-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360407
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111988176
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340351
1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110954041
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982
N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111690476
1-tert-butyl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111493736
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182997
2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847479
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249617
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111217213
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871031

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine (CID 111690240) is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is CCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1ccccc1OC(C)(C)C.
What is the InChIKey of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
The InChIKey is MJUAXTYRUVCOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S/c1-7-27(24,25)23(6)14-10-13-21-18(20-5)22-15-16-11-8-9-12-17(16)26-19(2,3)4/h8-9,11-12H,7,10,13-15H2,1-6H3,(H2,20,21,22).
What are the key properties of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine?
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine has a molecular weight of 398.57 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine is sourced from PubChem (CID 111690240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).