4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate

C21H17N3O3 — CID 53289847

IUPAC4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCN(Cc1c([O-])on[n+]1-c1ccccc1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H17N3O3/c1-23(20(25)17-12-11-15-7-5-6-8-16(15)13-17)14-19-21(26)27-22-24(19)18-9-3-2-4-10-18/h2-13H,14H2,1H3
InChIKeyOBNSREHEZADUSH-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.45
Rot. Bonds4

About 4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate

4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53289847) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53289847
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
SMILESCN(Cc1c([O-])on[n+]1-c1ccccc1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C21H17N3O3/c1-23(20(25)17-12-11-15-7-5-6-8-16(15)13-17)14-19-21(26)27-22-24(19)18-9-3-2-4-10-18/h2-13H,14H2,1H3
InChIKeyOBNSREHEZADUSH-UHFFFAOYSA-N
XLogP2.45
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.45
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-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53290071
3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289897
3-(4-methoxyphenyl)-4-[[methyl-(2-methylbenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289941
4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289973
4-[[acetyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53275359
4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289881
4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289855
N-[(3-fluorophenyl)methyl]-N-methylnaphthalene-2-carboxamide
CID 26292158
2-[4-[[methyl(naphthalene-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 138043891
N-(2-hydroxyethyl)-N-methylnaphthalene-2-carboxamide
CID 39949841
N-[(5-bromothiophen-2-yl)methyl]-N-methylnaphthalene-2-carboxamide
CID 9108829

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate (CID 53289847) is 4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate is CN(Cc1c([O-])on[n+]1-c1ccccc1)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of 4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is OBNSREHEZADUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-23(20(25)17-12-11-15-7-5-6-8-16(15)13-17)14-19-21(26)27-22-24(19)18-9-3-2-4-10-18/h2-13H,14H2,1H3.
What are the key properties of 4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate?
4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 359.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53289847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).