4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C20H21N3O6 — CID 53289973

IUPAC4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C)C(=O)c2c(OC)cccc2OC)cc1
InChIInChI=1S/C20H21N3O6/c1-22(19(24)18-16(27-3)6-5-7-17(18)28-4)12-15-20(25)29-21-23(15)13-8-10-14(26-2)11-9-13/h5-11H,12H2,1-4H3
InChIKeyXMSBBEACIHNDNX-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.32
Rot. Bonds7

About 4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53289973) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53289973
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C)C(=O)c2c(OC)cccc2OC)cc1
InChIInChI=1S/C20H21N3O6/c1-22(19(24)18-16(27-3)6-5-7-17(18)28-4)12-15-20(25)29-21-23(15)13-8-10-14(26-2)11-9-13/h5-11H,12H2,1-4H3
InChIKeyXMSBBEACIHNDNX-UHFFFAOYSA-N
XLogP1.32
TPSA100.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[acetyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53275359
3-(4-methoxyphenyl)-4-[[methyl-(2-methylbenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289941
4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289881
3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289897
4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289855
4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289847
4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289839
3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate
CID 53290123
4-[[2-hydroxyethyl(phenylcarbamothioyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53277672
N-benzyl-2,6-dimethoxy-N-methylbenzamide
CID 3333869
4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3-phenyloxadiazol-3-ium-5-olate
CID 10315989
4-[(2-methoxyethylamino)methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53275522

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53289973) is 4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CN(C)C(=O)c2c(OC)cccc2OC)cc1.
What is the InChIKey of 4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is XMSBBEACIHNDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-22(19(24)18-16(27-3)6-5-7-17(18)28-4)12-15-20(25)29-21-23(15)13-8-10-14(26-2)11-9-13/h5-11H,12H2,1-4H3.
What are the key properties of 4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 399.40 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53289973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).