1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide

C25H27IN4O2 — CID 110029061

IUPAC1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(CN/C(=N\Cc2ccc(N3CCOC3=O)cc2)Nc2ccccc2)cc1.I
InChIInChI=1S/C25H26N4O2.HI/c1-19-7-9-20(10-8-19)17-26-24(28-22-5-3-2-4-6-22)27-18-21-11-13-23(14-12-21)29-15-16-31-25(29)30;/h2-14H,15-18H2,1H3,(H2,26,27,28);1H
InChIKeyFSRJZJURIKPXLY-UHFFFAOYSA-N
MW542.42 g/mol
LogP5.33
Rot. Bonds6

About 1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide

1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide (PubChem CID 110029061) has the molecular formula C25H27IN4O2 and a molecular weight of 542.42 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide
PubChem CID110029061
Molecular FormulaC25H27IN4O2
Molecular Weight542.42 g/mol
Exact Mass542.12
IUPAC Name1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(CN/C(=N\Cc2ccc(N3CCOC3=O)cc2)Nc2ccccc2)cc1.I
InChIInChI=1S/C25H26N4O2.HI/c1-19-7-9-20(10-8-19)17-26-24(28-22-5-3-2-4-6-22)27-18-21-11-13-23(14-12-21)29-15-16-31-25(29)30;/h2-14H,15-18H2,1H3,(H2,26,27,28);1H
InChIKeyFSRJZJURIKPXLY-UHFFFAOYSA-N
XLogP5.33
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.42
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;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-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111077332
2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide
CID 111722130
2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111065363
2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide
CID 111058335
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 110029129
2-[(4-methylphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111086792
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111076166
2-[[N-ethyl-N'-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035731
2-[(4-methylphenyl)methyl]-1-phenyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111804079
1-[(4-methylmorpholin-2-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111091312
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111020287

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide?
The IUPAC name of 1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide (CID 110029061) is 1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide is Cc1ccc(CN/C(=N\Cc2ccc(N3CCOC3=O)cc2)Nc2ccccc2)cc1.I.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide?
The InChIKey is FSRJZJURIKPXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.HI/c1-19-7-9-20(10-8-19)17-26-24(28-22-5-3-2-4-6-22)27-18-21-11-13-23(14-12-21)29-15-16-31-25(29)30;/h2-14H,15-18H2,1H3,(H2,26,27,28);1H.
What are the key properties of 1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide?
1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide has a molecular weight of 542.42 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]-3-phenylguanidine;hydroiodide is sourced from PubChem (CID 110029061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).