4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate

C20H19N3O3 — CID 53289955

IUPAC4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCc1ccc(C(=O)N(Cc2c([O-])on[n+]2-c2ccccc2)C2CC2)cc1
InChIInChI=1S/C20H19N3O3/c1-14-7-9-15(10-8-14)19(24)22(16-11-12-16)13-18-20(25)26-21-23(18)17-5-3-2-4-6-17/h2-10,16H,11-13H2,1H3
InChIKeyWZYOOHXTKUGHSF-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.14
Rot. Bonds5

About 4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate

4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53289955) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53289955
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCc1ccc(C(=O)N(Cc2c([O-])on[n+]2-c2ccccc2)C2CC2)cc1
InChIInChI=1S/C20H19N3O3/c1-14-7-9-15(10-8-14)19(24)22(16-11-12-16)13-18-20(25)26-21-23(18)17-5-3-2-4-6-17/h2-10,16H,11-13H2,1H3
InChIKeyWZYOOHXTKUGHSF-UHFFFAOYSA-N
XLogP2.14
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289839
4-[[cyclopropyl(pentanoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289995
4-[[cyclopropyl-(2-methylbenzoyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289887
4-[[cyclopropyl-(2-phenoxyacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289991
4-[[[2-(4-chlorophenyl)acetyl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289913
N-cyclopropyl-4-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 47011273
3-(4-methoxyphenyl)-4-[[methyl-(2-methylbenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289941
N-cyclopropyl-N-[(4-methylphenyl)methyl]-4-methylsulfonylbenzamide
CID 32589766
N-cyclopropyl-4-(dimethylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 32589817
N-cyclopropyl-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-methylbenzamide
CID 90569852
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 1059814
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 5041484

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate (CID 53289955) is 4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate is Cc1ccc(C(=O)N(Cc2c([O-])on[n+]2-c2ccccc2)C2CC2)cc1.
What is the InChIKey of 4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is WZYOOHXTKUGHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14-7-9-15(10-8-14)19(24)22(16-11-12-16)13-18-20(25)26-21-23(18)17-5-3-2-4-6-17/h2-10,16H,11-13H2,1H3.
What are the key properties of 4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 349.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53289955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).