1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine

C22H24N4O3 — CID 18693822

IUPAC1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine
SMILESCC(C)(c1cccc(C(=O)c2ccccc2)c1)c1cc(N/C(N)=N/CCO)on1
InChIInChI=1S/C22H24N4O3/c1-22(2,18-14-19(29-26-18)25-21(23)24-11-12-27)17-10-6-9-16(13-17)20(28)15-7-4-3-5-8-15/h3-10,13-14,27H,11-12H2,1-2H3,(H3,23,24,25)
InChIKeyMTJTYTFBKNBHQR-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.95
Rot. Bonds7

About 1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine

1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine (PubChem CID 18693822) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine.

Molecular Properties

Compound Name1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine
PubChem CID18693822
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine
SMILESCC(C)(c1cccc(C(=O)c2ccccc2)c1)c1cc(N/C(N)=N/CCO)on1
InChIInChI=1S/C22H24N4O3/c1-22(2,18-14-19(29-26-18)25-21(23)24-11-12-27)17-10-6-9-16(13-17)20(28)15-7-4-3-5-8-15/h3-10,13-14,27H,11-12H2,1-2H3,(H3,23,24,25)
InChIKeyMTJTYTFBKNBHQR-UHFFFAOYSA-N
XLogP2.95
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine?
The IUPAC name of 1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine (CID 18693822) is 1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine.
What is the SMILES notation for 1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine?
The canonical SMILES for 1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine is CC(C)(c1cccc(C(=O)c2ccccc2)c1)c1cc(N/C(N)=N/CCO)on1.
What is the InChIKey of 1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine?
The InChIKey is MTJTYTFBKNBHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-22(2,18-14-19(29-26-18)25-21(23)24-11-12-27)17-10-6-9-16(13-17)20(28)15-7-4-3-5-8-15/h3-10,13-14,27H,11-12H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine?
1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine has a molecular weight of 392.46 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine is sourced from PubChem (CID 18693822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).