2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C20H28IN5O2S — CID 111192043

IUPAC2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC2CC2)cc1)NCCc1ccccn1.I
InChIInChI=1S/C20H27N5O2S.HI/c1-2-21-20(23-14-12-17-5-3-4-13-22-17)24-15-16-6-10-19(11-7-16)28(26,27)25-18-8-9-18;/h3-7,10-11,13,18,25H,2,8-9,12,14-15H2,1H3,(H2,21,23,24);1H
InChIKeyWDQKULVVEASJGZ-UHFFFAOYSA-N
MW529.45 g/mol
LogP2.44
Rot. Bonds9

About 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111192043) has the molecular formula C20H28IN5O2S and a molecular weight of 529.45 g/mol. Its IUPAC name is 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111192043
Molecular FormulaC20H28IN5O2S
Molecular Weight529.45 g/mol
Exact Mass529.10
IUPAC Name2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC2CC2)cc1)NCCc1ccccn1.I
InChIInChI=1S/C20H27N5O2S.HI/c1-2-21-20(23-14-12-17-5-3-4-13-22-17)24-15-16-6-10-19(11-7-16)28(26,27)25-18-8-9-18;/h3-7,10-11,13,18,25H,2,8-9,12,14-15H2,1H3,(H2,21,23,24);1H
InChIKeyWDQKULVVEASJGZ-UHFFFAOYSA-N
XLogP2.44
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 52.44
H-Bond Donors ≤ 53
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-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111191243
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361559
1-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192913
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-(3-methylbutyl)guanidine
CID 110977797
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191603
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942960
1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111239262
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111191579
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192781
1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192875

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111192043) is 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)NC2CC2)cc1)NCCc1ccccn1.I.
What is the InChIKey of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is WDQKULVVEASJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S.HI/c1-2-21-20(23-14-12-17-5-3-4-13-22-17)24-15-16-6-10-19(11-7-16)28(26,27)25-18-8-9-18;/h3-7,10-11,13,18,25H,2,8-9,12,14-15H2,1H3,(H2,21,23,24);1H.
What are the key properties of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 529.45 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111192043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).