1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C23H30IN5O2 — CID 111590934

IUPAC1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1C/N=C(\NCC)NCc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C23H29N5O2.HI/c1-4-13-29-21-19(7-6-12-25-21)14-26-23(24-5-2)27-15-20-16-30-22(28-20)18-10-8-17(3)9-11-18;/h6-12,16H,4-5,13-15H2,1-3H3,(H2,24,26,27);1H
InChIKeyAYCFSHUUEBWSBT-UHFFFAOYSA-N
MW535.43 g/mol
LogP4.71
Rot. Bonds9

About 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111590934) has the molecular formula C23H30IN5O2 and a molecular weight of 535.43 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111590934
Molecular FormulaC23H30IN5O2
Molecular Weight535.43 g/mol
Exact Mass535.14
IUPAC Name1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1C/N=C(\NCC)NCc1coc(-c2ccc(C)cc2)n1.I
InChIInChI=1S/C23H29N5O2.HI/c1-4-13-29-21-19(7-6-12-25-21)14-26-23(24-5-2)27-15-20-16-30-22(28-20)18-10-8-17(3)9-11-18;/h6-12,16H,4-5,13-15H2,1-3H3,(H2,24,26,27);1H
InChIKeyAYCFSHUUEBWSBT-UHFFFAOYSA-N
XLogP4.71
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)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

1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591217
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590163
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 109431097
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552643
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590728
2-[(2-butoxy-3-pyridinyl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431094
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552644
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590790
1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111124552
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590791
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980572
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110937484

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111590934) is 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCOc1ncccc1C/N=C(\NCC)NCc1coc(-c2ccc(C)cc2)n1.I.
What is the InChIKey of 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is AYCFSHUUEBWSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.HI/c1-4-13-29-21-19(7-6-12-25-21)14-26-23(24-5-2)27-15-20-16-30-22(28-20)18-10-8-17(3)9-11-18;/h6-12,16H,4-5,13-15H2,1-3H3,(H2,24,26,27);1H.
What are the key properties of 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111590934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).