1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C23H33IN4O3S — CID 111340906

IUPAC1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C23H32N4O3S.HI/c1-24-23(25-15-14-20-8-4-5-9-22(20)30-2)26-18-19-10-12-21(13-11-19)31(28,29)27-16-6-3-7-17-27;/h4-5,8-13H,3,6-7,14-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyIHVHYVJEQZQYOS-UHFFFAOYSA-N
MW572.51 g/mol
LogP3.40
Rot. Bonds8

About 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111340906) has the molecular formula C23H33IN4O3S and a molecular weight of 572.51 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111340906
Molecular FormulaC23H33IN4O3S
Molecular Weight572.51 g/mol
Exact Mass572.13
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C23H32N4O3S.HI/c1-24-23(25-15-14-20-8-4-5-9-22(20)30-2)26-18-19-10-12-21(13-11-19)31(28,29)27-16-6-3-7-17-27;/h4-5,8-13H,3,6-7,14-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyIHVHYVJEQZQYOS-UHFFFAOYSA-N
XLogP3.40
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.51
LogP ≤ 53.40
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'}

Analyze 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326
1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111181910
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111556191
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111338776
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351379
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111340516
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111360211
2-methyl-1-(3-phenoxypropyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111418835
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111339036
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111338717
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111902388

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111340906) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccc1OC)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is IHVHYVJEQZQYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S.HI/c1-24-23(25-15-14-20-8-4-5-9-22(20)30-2)26-18-19-10-12-21(13-11-19)31(28,29)27-16-6-3-7-17-27;/h4-5,8-13H,3,6-7,14-18H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 572.51 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111340906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).