1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide

C23H29IN4O — CID 111233712

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC(c1ccccc1)c1ccccc1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C23H28N4O.HI/c1-17-18(2)28-22(27-17)16-26-23(24-3)25-15-14-21(19-10-6-4-7-11-19)20-12-8-5-9-13-20;/h4-13,21H,14-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyRPXOQNWRLMKNLX-UHFFFAOYSA-N
MW504.42 g/mol
LogP4.80
Rot. Bonds7

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111233712) has the molecular formula C23H29IN4O and a molecular weight of 504.42 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111233712
Molecular FormulaC23H29IN4O
Molecular Weight504.42 g/mol
Exact Mass504.14
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC(c1ccccc1)c1ccccc1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C23H28N4O.HI/c1-17-18(2)28-22(27-17)16-26-23(24-3)25-15-14-21(19-10-6-4-7-11-19)20-12-8-5-9-13-20;/h4-13,21H,14-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyRPXOQNWRLMKNLX-UHFFFAOYSA-N
XLogP4.80
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 54.80
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'}

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342821
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109431372
1-[2-(benzenesulfonyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430789
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 109429588
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109430832
1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109432186
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111341584
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109430772
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 109430833
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine
CID 109428927

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide (CID 111233712) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCC(c1ccccc1)c1ccccc1)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is RPXOQNWRLMKNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O.HI/c1-17-18(2)28-22(27-17)16-26-23(24-3)25-15-14-21(19-10-6-4-7-11-19)20-12-8-5-9-13-20;/h4-13,21H,14-16H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 504.42 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3,3-diphenylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111233712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).