1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine

C18H30F2N4O3S — CID 111288235

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H30F2N4O3S/c1-5-21-18(22-12-7-13-24(4)28(25,26)6-2)23(3)14-15-8-10-16(11-9-15)27-17(19)20/h8-11,17H,5-7,12-14H2,1-4H3,(H,21,22)
InChIKeyKIHCQINKTHSSDP-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.36
Rot. Bonds11

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine

1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine (PubChem CID 111288235) has the molecular formula C18H30F2N4O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine
PubChem CID111288235
Molecular FormulaC18H30F2N4O3S
Molecular Weight420.53 g/mol
Exact Mass420.20
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H30F2N4O3S/c1-5-21-18(22-12-7-13-24(4)28(25,26)6-2)23(3)14-15-8-10-16(11-9-15)27-17(19)20/h8-11,17H,5-7,12-14H2,1-4H3,(H,21,22)
InChIKeyKIHCQINKTHSSDP-UHFFFAOYSA-N
XLogP2.36
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.36
H-Bond Donors ≤ 51
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-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111287830
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
CID 111288072
N-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111288093
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514375
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111288057
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288646
2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111287650
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111288320
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111288751
1-[(2-bromophenyl)methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine
CID 111276057
3-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111288280
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)-1-methylguanidine;hydroiodide
CID 111288262

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine (CID 111288235) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine is CCN/C(=N\CCCN(C)S(=O)(=O)CC)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine?
The InChIKey is KIHCQINKTHSSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2N4O3S/c1-5-21-18(22-12-7-13-24(4)28(25,26)6-2)23(3)14-15-8-10-16(11-9-15)27-17(19)20/h8-11,17H,5-7,12-14H2,1-4H3,(H,21,22).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine has a molecular weight of 420.53 g/mol, XLogP of 2.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine is sourced from PubChem (CID 111288235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).