1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine

C24H28N4O4 — CID 18693971

IUPAC1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1cc(N/C(N)=N/CCOCCCO)on1
InChIInChI=1S/C24H28N4O4/c1-17(19-9-5-10-20(15-19)23(30)18-7-3-2-4-8-18)21-16-22(32-28-21)27-24(25)26-11-14-31-13-6-12-29/h2-5,7-10,15-17,29H,6,11-14H2,1H3,(H3,25,26,27)
InChIKeyHEVXOFJYPBEYRH-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.18
Rot. Bonds11

About 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine

1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine (PubChem CID 18693971) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine
PubChem CID18693971
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine
SMILESCC(c1cccc(C(=O)c2ccccc2)c1)c1cc(N/C(N)=N/CCOCCCO)on1
InChIInChI=1S/C24H28N4O4/c1-17(19-9-5-10-20(15-19)23(30)18-7-3-2-4-8-18)21-16-22(32-28-21)27-24(25)26-11-14-31-13-6-12-29/h2-5,7-10,15-17,29H,6,11-14H2,1H3,(H3,25,26,27)
InChIKeyHEVXOFJYPBEYRH-UHFFFAOYSA-N
XLogP3.18
TPSA122.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine
CID 18693822
2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 18693459
aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
2-[3-(2-hydroxyethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 110018620
1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine
CID 54226573
2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 118279914
2-[2-(2-methoxyethoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111069303
N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide
CID 18693542
1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)guanidine
CID 18693469
2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid;tert-butyl N-[N'-ethyl-N-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]carbamimidoyl]carbamate
CID 54098847
1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)guanidine
CID 18693703

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine?
The IUPAC name of 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine (CID 18693971) is 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine.
What is the SMILES notation for 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine?
The canonical SMILES for 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine is CC(c1cccc(C(=O)c2ccccc2)c1)c1cc(N/C(N)=N/CCOCCCO)on1.
What is the InChIKey of 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine?
The InChIKey is HEVXOFJYPBEYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-17(19-9-5-10-20(15-19)23(30)18-7-3-2-4-8-18)21-16-22(32-28-21)27-24(25)26-11-14-31-13-6-12-29/h2-5,7-10,15-17,29H,6,11-14H2,1H3,(H3,25,26,27).
What are the key properties of 1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine?
1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine has a molecular weight of 436.51 g/mol, XLogP of 3.18, 11 rotatable bonds, 3 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-5-yl]-2-[2-(3-hydroxypropoxy)ethyl]guanidine is sourced from PubChem (CID 18693971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).