1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine

C18H26N4O3S2 — CID 111686580

IUPAC1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C18H26N4O3S2/c1-4-20-18(22-12-15-9-10-17(26-15)27(19,23)24)21-11-14(3)25-16-8-6-5-7-13(16)2/h5-10,14H,4,11-12H2,1-3H3,(H2,19,23,24)(H2,20,21,22)
InChIKeyLJCNGALIMFZVKZ-UHFFFAOYSA-N
MW410.57 g/mol
LogP2.23
Rot. Bonds8

About 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine

1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (PubChem CID 111686580) has the molecular formula C18H26N4O3S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
PubChem CID111686580
Molecular FormulaC18H26N4O3S2
Molecular Weight410.57 g/mol
Exact Mass410.14
IUPAC Name1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C18H26N4O3S2/c1-4-20-18(22-12-15-9-10-17(26-15)27(19,23)24)21-11-14(3)25-16-8-6-5-7-13(16)2/h5-10,14H,4,11-12H2,1-3H3,(H2,19,23,24)(H2,20,21,22)
InChIKeyLJCNGALIMFZVKZ-UHFFFAOYSA-N
XLogP2.23
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111686756
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686605
N-ethyl-2-[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111686449
1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111005731
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111897471
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111493980
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111686291
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111402878
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111503541
N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111686574
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111686305
1-(3-ethoxypropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111221962

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (CID 111686580) is 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCC(C)Oc1ccccc1C.
What is the InChIKey of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The InChIKey is LJCNGALIMFZVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S2/c1-4-20-18(22-12-15-9-10-17(26-15)27(19,23)24)21-11-14(3)25-16-8-6-5-7-13(16)2/h5-10,14H,4,11-12H2,1-3H3,(H2,19,23,24)(H2,20,21,22).
What are the key properties of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine has a molecular weight of 410.57 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111686580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).