1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide

C20H35IN4O3S — CID 111239262

IUPAC1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1ccc(S(=O)(=O)NC2CC2)cc1)NCC.I
InChIInChI=1S/C20H34N4O3S.HI/c1-3-5-14-27-15-6-13-22-20(21-4-2)23-16-17-7-11-19(12-8-17)28(25,26)24-18-9-10-18;/h7-8,11-12,18,24H,3-6,9-10,13-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyKGAGRBKKGXLAPF-UHFFFAOYSA-N
MW538.50 g/mol
LogP3.01
Rot. Bonds13

About 1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide

1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111239262) has the molecular formula C20H35IN4O3S and a molecular weight of 538.50 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111239262
Molecular FormulaC20H35IN4O3S
Molecular Weight538.50 g/mol
Exact Mass538.15
IUPAC Name1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1ccc(S(=O)(=O)NC2CC2)cc1)NCC.I
InChIInChI=1S/C20H34N4O3S.HI/c1-3-5-14-27-15-6-13-22-20(21-4-2)23-16-17-7-11-19(12-8-17)28(25,26)24-18-9-10-18;/h7-8,11-12,18,24H,3-6,9-10,13-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyKGAGRBKKGXLAPF-UHFFFAOYSA-N
XLogP3.01
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 53.01
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942960
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977797
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361559
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192043
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111405304
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621643
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111531242
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017912
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642077
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111608739

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111239262) is 1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide is CCCCOCCCN/C(=N/Cc1ccc(S(=O)(=O)NC2CC2)cc1)NCC.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is KGAGRBKKGXLAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3S.HI/c1-3-5-14-27-15-6-13-22-20(21-4-2)23-16-17-7-11-19(12-8-17)28(25,26)24-18-9-10-18;/h7-8,11-12,18,24H,3-6,9-10,13-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 538.50 g/mol, XLogP of 3.01, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111239262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).