4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C21H20ClN3O4 — CID 53289913

IUPAC4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C(=O)Cc2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C21H20ClN3O4/c1-28-18-10-8-17(9-11-18)25-19(21(27)29-23-25)13-24(16-6-7-16)20(26)12-14-2-4-15(22)5-3-14/h2-5,8-11,16H,6-7,12-13H2,1H3
InChIKeyCLOZDYBQQVXJAW-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.42
Rot. Bonds7

About 4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53289913) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53289913
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C(=O)Cc2ccc(Cl)cc2)C2CC2)cc1
InChIInChI=1S/C21H20ClN3O4/c1-28-18-10-8-17(9-11-18)25-19(21(27)29-23-25)13-24(16-6-7-16)20(26)12-14-2-4-15(22)5-3-14/h2-5,8-11,16H,6-7,12-13H2,1H3
InChIKeyCLOZDYBQQVXJAW-UHFFFAOYSA-N
XLogP2.42
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[cyclopropyl-(2-phenoxyacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289991
4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289887
4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289855
4-[[acetyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53275359
4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289995
N-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]acetamide
CID 23512961
4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289881
2-(4-chlorophenyl)sulfonyl-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 34441922
N-[(2,4-dichlorophenyl)methyl]-2-(4-methoxyphenyl)-N-piperidin-4-ylacetamide
CID 10223070
4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289955
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 78811592
3-(4-methoxyphenyl)-4-[[methyl-(2-methylbenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289941

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53289913) is 4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CN(C(=O)Cc2ccc(Cl)cc2)C2CC2)cc1.
What is the InChIKey of 4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is CLOZDYBQQVXJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-28-18-10-8-17(9-11-18)25-19(21(27)29-23-25)13-24(16-6-7-16)20(26)12-14-2-4-15(22)5-3-14/h2-5,8-11,16H,6-7,12-13H2,1H3.
What are the key properties of 4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 413.86 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53289913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).