1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

C23H33IN4O3S — CID 109410532

IUPAC1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C23H32N4O3S.HI/c1-24-23(26-17-21(18-28)20-8-4-2-5-9-20)25-16-19-12-14-27(15-13-19)31(29,30)22-10-6-3-7-11-22;/h2-11,19,21,28H,12-18H2,1H3,(H2,24,25,26);1H
InChIKeyMBFWIUNERMYHKF-UHFFFAOYSA-N
MW572.51 g/mol
LogP2.65
Rot. Bonds8

About 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 109410532) has the molecular formula C23H33IN4O3S and a molecular weight of 572.51 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
PubChem CID109410532
Molecular FormulaC23H33IN4O3S
Molecular Weight572.51 g/mol
Exact Mass572.13
IUPAC Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C23H32N4O3S.HI/c1-24-23(26-17-21(18-28)20-8-4-2-5-9-20)25-16-19-12-14-27(15-13-19)31(29,30)22-10-6-3-7-11-22;/h2-11,19,21,28H,12-18H2,1H3,(H2,24,25,26);1H
InChIKeyMBFWIUNERMYHKF-UHFFFAOYSA-N
XLogP2.65
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.51
LogP ≤ 52.65
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'}

Analyze 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;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

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109410023
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109408702
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine
CID 110930259
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636558
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001489
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199535
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204027
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943659
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-pentylguanidine
CID 111128795
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359981
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109409727
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131066

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (CID 109410532) is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is C/N=C(/NCC1CCN(S(=O)(=O)c2ccccc2)CC1)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is MBFWIUNERMYHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S.HI/c1-24-23(26-17-21(18-28)20-8-4-2-5-9-20)25-16-19-12-14-27(15-13-19)31(29,30)22-10-6-3-7-11-22;/h2-11,19,21,28H,12-18H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 572.51 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109410532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).