1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine

C26H32N6O2 — CID 54226573

IUPAC1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1nocc1N/C(N)=N/CCN1CCN(C)CC1
InChIInChI=1S/C26H32N6O2/c1-19(21-9-6-10-22(17-21)25(33)20-7-4-3-5-8-20)24-23(18-34-30-24)29-26(27)28-11-12-32-15-13-31(2)14-16-32/h3-10,17-19H,11-16H2,1-2H3,(H3,27,28,29)
InChIKeyQGGPZRGGRRXDFC-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.03
Rot. Bonds8

About 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine

1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine (PubChem CID 54226573) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine
PubChem CID54226573
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1nocc1N/C(N)=N/CCN1CCN(C)CC1
InChIInChI=1S/C26H32N6O2/c1-19(21-9-6-10-22(17-21)25(33)20-7-4-3-5-8-20)24-23(18-34-30-24)29-26(27)28-11-12-32-15-13-31(2)14-16-32/h3-10,17-19H,11-16H2,1-2H3,(H3,27,28,29)
InChIKeyQGGPZRGGRRXDFC-UHFFFAOYSA-N
XLogP3.03
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 18693618
1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine
CID 18693971
2-(2-morpholin-4-ylethyl)-1-phenylguanidine
CID 62364486
phenyl-[3-[(1R)-1-(2-pyrrolidin-1-ylethylsulfanylamino)ethyl]phenyl]methanone
CID 121486640
N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide
CID 18693542
1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine
CID 18693822
1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)guanidine
CID 18693469
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598697
N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid
CID 70107756
1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111060169
1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111071042
N-[4-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide
CID 142073666

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine (CID 54226573) is 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine is CC(c1cccc(C(=O)c2ccccc2)c1)c1nocc1N/C(N)=N/CCN1CCN(C)CC1.
What is the InChIKey of 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is QGGPZRGGRRXDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-19(21-9-6-10-22(17-21)25(33)20-7-4-3-5-8-20)24-23(18-34-30-24)29-26(27)28-11-12-32-15-13-31(2)14-16-32/h3-10,17-19H,11-16H2,1-2H3,(H3,27,28,29).
What are the key properties of 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine?
1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 460.58 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 54226573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).