1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

C19H29IN4O3S2 — CID 111402878

IUPAC1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCCCOC(C)c1ccccc1.I
InChIInChI=1S/C19H28N4O3S2.HI/c1-3-21-19(23-14-17-10-11-18(27-17)28(20,24)25)22-12-7-13-26-15(2)16-8-5-4-6-9-16;/h4-6,8-11,15H,3,7,12-14H2,1-2H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyBARBDEKDZQHXMJ-UHFFFAOYSA-N
MW552.50 g/mol
LogP3.24
Rot. Bonds10

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

1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111402878) has the molecular formula C19H29IN4O3S2 and a molecular weight of 552.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111402878
Molecular FormulaC19H29IN4O3S2
Molecular Weight552.50 g/mol
Exact Mass552.07
IUPAC Name1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCCCOC(C)c1ccccc1.I
InChIInChI=1S/C19H28N4O3S2.HI/c1-3-21-19(23-14-17-10-11-18(27-17)28(20,24)25)22-12-7-13-26-15(2)16-8-5-4-6-9-16;/h4-6,8-11,15H,3,7,12-14H2,1-2H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyBARBDEKDZQHXMJ-UHFFFAOYSA-N
XLogP3.24
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111221962
1-ethyl-3-(2-phenoxyethyl)-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111005731
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111390951
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402949
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111310804
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403278
1-(3-cyclopentylpropyl)-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111946791
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970785
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111686580
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585178
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111202431

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111402878) is 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)NCCCOC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is BARBDEKDZQHXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S2.HI/c1-3-21-19(23-14-17-10-11-18(27-17)28(20,24)25)22-12-7-13-26-15(2)16-8-5-4-6-9-16;/h4-6,8-11,15H,3,7,12-14H2,1-2H3,(H2,20,24,25)(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111402878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).