4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide

C26H29N5O3 — CID 18693683

IUPAC4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide
SMILESCC(=O)N1CCN(/C(N)=N/c2cc(C(C)(C)c3cccc(C(=O)c4ccccc4)c3)no2)CC1
InChIInChI=1S/C26H29N5O3/c1-18(32)30-12-14-31(15-13-30)25(27)28-23-17-22(29-34-23)26(2,3)21-11-7-10-20(16-21)24(33)19-8-5-4-6-9-19/h4-11,16-17H,12-15H2,1-3H3,(H2,27,28)
InChIKeyLTFCKUGHDDZBOD-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.34
Rot. Bonds5

About 4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide

4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide (PubChem CID 18693683) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide
PubChem CID18693683
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide
SMILESCC(=O)N1CCN(/C(N)=N/c2cc(C(C)(C)c3cccc(C(=O)c4ccccc4)c3)no2)CC1
InChIInChI=1S/C26H29N5O3/c1-18(32)30-12-14-31(15-13-30)25(27)28-23-17-22(29-34-23)26(2,3)21-11-7-10-20(16-21)24(33)19-8-5-4-6-9-19/h4-11,16-17H,12-15H2,1-3H3,(H2,27,28)
InChIKeyLTFCKUGHDDZBOD-UHFFFAOYSA-N
XLogP3.34
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
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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Related Compounds

N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-4-oxopiperidine-1-carboximidamide
CID 18693520
N'-[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide
CID 70082813
N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]pyrrolidine-1-carboximidamide
CID 54528546
1-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-2-(2-hydroxyethyl)guanidine
CID 18693822
N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide
CID 18693542
4-(dimethylamino)-N'-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]piperidine-1-carboximidamide
CID 54280970
4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide
CID 54259435
N'-[3-[(3-fluoro-4-phenylphenyl)-dimethoxymethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
CID 54542034
methyl 2-(3-benzoylphenyl)-2-methylpropanoate
CID 54260282
2-(3-benzoylphenyl)-2-hydroxypropanoic acid;ethane
CID 143590159
N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride
CID 70106226
3-(1-aminoethylideneamino)benzoic acid
CID 10775025

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide (CID 18693683) is 4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide is CC(=O)N1CCN(/C(N)=N/c2cc(C(C)(C)c3cccc(C(=O)c4ccccc4)c3)no2)CC1.
What is the InChIKey of 4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide?
The InChIKey is LTFCKUGHDDZBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-18(32)30-12-14-31(15-13-30)25(27)28-23-17-22(29-34-23)26(2,3)21-11-7-10-20(16-21)24(33)19-8-5-4-6-9-19/h4-11,16-17H,12-15H2,1-3H3,(H2,27,28).
What are the key properties of 4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide?
4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide has a molecular weight of 459.55 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[3-[2-(3-benzoylphenyl)propan-2-yl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide is sourced from PubChem (CID 18693683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).