1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H37IN4O3S — CID 111392258

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCCCOCC1CC1.I
InChIInChI=1S/C21H36N4O3S.HI/c1-4-22-21(23-12-5-13-28-15-19-8-9-19)24-14-18-6-10-20(11-7-18)16-29(26,27)25-17(2)3;/h6-7,10-11,17,19,25H,4-5,8-9,12-16H2,1-3H3,(H2,22,23,24);1H
InChIKeySLAWGWPMSHKEII-UHFFFAOYSA-N
MW552.52 g/mol
LogP3.00
Rot. Bonds13

About 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111392258) has the molecular formula C21H37IN4O3S and a molecular weight of 552.52 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111392258
Molecular FormulaC21H37IN4O3S
Molecular Weight552.52 g/mol
Exact Mass552.16
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCCCOCC1CC1.I
InChIInChI=1S/C21H36N4O3S.HI/c1-4-22-21(23-12-5-13-28-15-19-8-9-19)24-14-18-6-10-20(11-7-18)16-29(26,27)25-17(2)3;/h6-7,10-11,17,19,25H,4-5,8-9,12-16H2,1-3H3,(H2,22,23,24);1H
InChIKeySLAWGWPMSHKEII-UHFFFAOYSA-N
XLogP3.00
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 53.00
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

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111392418
1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111942740
1-[3-(cyclopropylmethoxy)propyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111391016
1-cyclopropyl-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987917
1-[3-(cyclopropylmethoxy)propyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine
CID 111391017
4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111393112
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642077
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111764044
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642078
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111391842
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643073
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644333

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111392258) is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCCCOCC1CC1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SLAWGWPMSHKEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3S.HI/c1-4-22-21(23-12-5-13-28-15-19-8-9-19)24-14-18-6-10-20(11-7-18)16-29(26,27)25-17(2)3;/h6-7,10-11,17,19,25H,4-5,8-9,12-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 552.52 g/mol, XLogP of 3.00, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111392258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).