1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide

C21H29IN4O3S — CID 111059244

IUPAC1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)cc1.I
InChIInChI=1S/C21H28N4O3S.HI/c1-16-4-3-13-25(15-16)29(26,27)20-11-5-17(6-12-20)14-23-21(22)24-18-7-9-19(28-2)10-8-18;/h5-12,16H,3-4,13-15H2,1-2H3,(H3,22,23,24);1H
InChIKeyAZJANTQBGIIENA-UHFFFAOYSA-N
MW544.46 g/mol
LogP3.66
Rot. Bonds6

About 1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide

1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide (PubChem CID 111059244) has the molecular formula C21H29IN4O3S and a molecular weight of 544.46 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide
PubChem CID111059244
Molecular FormulaC21H29IN4O3S
Molecular Weight544.46 g/mol
Exact Mass544.10
IUPAC Name1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)cc1.I
InChIInChI=1S/C21H28N4O3S.HI/c1-16-4-3-13-25(15-16)29(26,27)20-11-5-17(6-12-20)14-23-21(22)24-18-7-9-19(28-2)10-8-18;/h5-12,16H,3-4,13-15H2,1-2H3,(H3,22,23,24);1H
InChIKeyAZJANTQBGIIENA-UHFFFAOYSA-N
XLogP3.66
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.46
LogP ≤ 53.66
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-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]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

4-methoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311372
2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111059257
(3R)-N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 39279777
1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111805905
3-(4-methoxyphenyl)sulfanyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 43035680
3-[(4-methoxyphenyl)sulfonylamino]-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 17192773
3,5-dimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311561
2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111053542
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(4-propylphenyl)piperidine-3-carboxamide
CID 9225422
1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072489
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide (CID 111059244) is 1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)cc1.I.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide?
The InChIKey is AZJANTQBGIIENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S.HI/c1-16-4-3-13-25(15-16)29(26,27)20-11-5-17(6-12-20)14-23-21(22)24-18-7-9-19(28-2)10-8-18;/h5-12,16H,3-4,13-15H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide?
1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide has a molecular weight of 544.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111059244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).