1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

C18H28N4O3S — CID 111602801

IUPAC1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1oc2ccccc2c1C
InChIInChI=1S/C18H28N4O3S/c1-5-26(23,24)22(4)12-8-11-20-18(19-3)21-13-17-14(2)15-9-6-7-10-16(15)25-17/h6-7,9-10H,5,8,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyLWGURRXFDSXFIS-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.08
Rot. Bonds8

About 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (PubChem CID 111602801) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
PubChem CID111602801
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1oc2ccccc2c1C
InChIInChI=1S/C18H28N4O3S/c1-5-26(23,24)22(4)12-8-11-20-18(19-3)21-13-17-14(2)15-9-6-7-10-16(15)25-17/h6-7,9-10H,5,8,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyLWGURRXFDSXFIS-UHFFFAOYSA-N
XLogP2.08
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.08
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-[4-(diethylamino)butyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603005
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603393
1-[4-(diethylamino)butyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603004
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603426
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603443
1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110954041
1-(3-ethoxypropyl)-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602719
N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603219
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603142
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360407
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603239
tert-butyl N-[3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111603829

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (CID 111602801) is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The canonical SMILES for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is CCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1oc2ccccc2c1C.
What is the InChIKey of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The InChIKey is LWGURRXFDSXFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-5-26(23,24)22(4)12-8-11-20-18(19-3)21-13-17-14(2)15-9-6-7-10-16(15)25-17/h6-7,9-10H,5,8,11-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine has a molecular weight of 380.51 g/mol, XLogP of 2.08, 8 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-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is sourced from PubChem (CID 111602801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).