2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine

C21H28N4O2S — CID 111909759

IUPAC2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCc1ccc(CS(C)(=O)=O)cc1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H28N4O2S/c1-22-21(23-14-17-8-10-18(11-9-17)16-28(2,26)27)24-19-12-13-25(15-19)20-6-4-3-5-7-20/h3-11,19H,12-16H2,1-2H3,(H2,22,23,24)
InChIKeyMQZVXZUSKNPZSA-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.18
Rot. Bonds6

About 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine

2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111909759) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111909759
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCc1ccc(CS(C)(=O)=O)cc1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H28N4O2S/c1-22-21(23-14-17-8-10-18(11-9-17)16-28(2,26)27)24-19-12-13-25(15-19)20-6-4-3-5-7-20/h3-11,19H,12-16H2,1-2H3,(H2,22,23,24)
InChIKeyMQZVXZUSKNPZSA-UHFFFAOYSA-N
XLogP2.18
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.18
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'}

Analyze 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine 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-(1-phenylpyrrolidin-3-yl)-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111909459
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
N-methyl-4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111909258
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111909423
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111909446
1-(3-benzylsulfonylpropyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909372
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910230
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111909613
N-[4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111910606
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909052
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910966
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-prop-2-ynylguanidine
CID 111910545

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111909759) is 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCc1ccc(CS(C)(=O)=O)cc1)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is MQZVXZUSKNPZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-22-21(23-14-17-8-10-18(11-9-17)16-28(2,26)27)24-19-12-13-25(15-19)20-6-4-3-5-7-20/h3-11,19H,12-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 400.55 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111909759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).