1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide

C19H33IN4O3S — CID 111983398

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C19H32N4O3S.HI/c1-4-23(5-2)27(24,25)13-12-21-19(20-3)22-14-17-8-6-7-9-18(17)26-15-16-10-11-16;/h6-9,16H,4-5,10-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyKFUVPTZICZHCPK-UHFFFAOYSA-N
MW524.47 g/mol
LogP2.43
Rot. Bonds11

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111983398) has the molecular formula C19H33IN4O3S and a molecular weight of 524.47 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111983398
Molecular FormulaC19H33IN4O3S
Molecular Weight524.47 g/mol
Exact Mass524.13
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C19H32N4O3S.HI/c1-4-23(5-2)27(24,25)13-12-21-19(20-3)22-14-17-8-6-7-9-18(17)26-15-16-10-11-16;/h6-9,16H,4-5,10-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyKFUVPTZICZHCPK-UHFFFAOYSA-N
XLogP2.43
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(benzenesulfonyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111577179
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111988176
1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576723
1-[2-(diethylsulfamoyl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111998356
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783
1-[2-(diethylsulfamoyl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111998357
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111577169
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111577008
N-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111576500
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111577774
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986062

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide (CID 111983398) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide is CCN(CC)S(=O)(=O)CCN/C(=N\C)NCc1ccccc1OCC1CC1.I.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is KFUVPTZICZHCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S.HI/c1-4-23(5-2)27(24,25)13-12-21-19(20-3)22-14-17-8-6-7-9-18(17)26-15-16-10-11-16;/h6-9,16H,4-5,10-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 524.47 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111983398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).