1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C21H33IN6O — CID 111553258

IUPAC1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C21H32N6O.HI/c1-4-22-21(23-14-17(2)27-12-10-26(3)11-13-27)24-15-19-16-28-20(25-19)18-8-6-5-7-9-18;/h5-9,16-17H,4,10-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyDFJZJRAUOVSSMS-UHFFFAOYSA-N
MW512.44 g/mol
LogP2.65
Rot. Bonds7

About 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111553258) has the molecular formula C21H33IN6O and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111553258
Molecular FormulaC21H33IN6O
Molecular Weight512.44 g/mol
Exact Mass512.18
IUPAC Name1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C21H32N6O.HI/c1-4-22-21(23-14-17(2)27-12-10-26(3)11-13-27)24-15-19-16-28-20(25-19)18-8-6-5-7-9-18;/h5-9,16-17H,4,10-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyDFJZJRAUOVSSMS-UHFFFAOYSA-N
XLogP2.65
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 52.65
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'}

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Related Compounds

1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552245
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590282
1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553984
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111554015
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953786
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553459
1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980583
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111022232
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980863
1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553283
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553547
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111591132

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111553258) is 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC(C)N1CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is DFJZJRAUOVSSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O.HI/c1-4-22-21(23-14-17(2)27-12-10-26(3)11-13-27)24-15-19-16-28-20(25-19)18-8-6-5-7-9-18;/h5-9,16-17H,4,10-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 2.65, 7 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-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111553258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).