N-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide

C21H29ClN2O4 — CID 19911973

IUPACN-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide
SMILESCCC(CC)(CCCCCl)c1cc(NC(=O)c2c(OC)cccc2OC)on1
InChIInChI=1S/C21H29ClN2O4/c1-5-21(6-2,12-7-8-13-22)17-14-18(28-24-17)23-20(25)19-15(26-3)10-9-11-16(19)27-4/h9-11,14H,5-8,12-13H2,1-4H3,(H,23,25)
InChIKeyBBSMYLSXNGIXOS-UHFFFAOYSA-N
MW408.93 g/mol
LogP5.41
Rot. Bonds11

About N-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide

N-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide (PubChem CID 19911973) has the molecular formula C21H29ClN2O4 and a molecular weight of 408.93 g/mol. Its IUPAC name is N-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide
PubChem CID19911973
Molecular FormulaC21H29ClN2O4
Molecular Weight408.93 g/mol
Exact Mass408.18
IUPAC NameN-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide
SMILESCCC(CC)(CCCCCl)c1cc(NC(=O)c2c(OC)cccc2OC)on1
InChIInChI=1S/C21H29ClN2O4/c1-5-21(6-2,12-7-8-13-22)17-14-18(28-24-17)23-20(25)19-15(26-3)10-9-11-16(19)27-4/h9-11,14H,5-8,12-13H2,1-4H3,(H,23,25)
InChIKeyBBSMYLSXNGIXOS-UHFFFAOYSA-N
XLogP5.41
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-ethyloctan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide
CID 19911930
2,6-dimethoxy-N-[3-[3-(methoxymethyl)pentan-3-yl]-1,2-oxazol-5-yl]benzamide
CID 13234299
2-bromo-6-methoxy-N-[3-(3-methylhexan-3-yl)-1,2-oxazol-5-yl]benzamide
CID 19911877
N-[5-(3-ethyloctan-3-yl)-1,2-oxazol-3-yl]-2,6-dimethoxybenzamide
CID 19912004
N-[3-(1-hydroxyethyl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide
CID 169451299
2,6-dimethoxy-N-[5-(3-methylpentan-3-yl)-1,2-oxazol-3-yl]benzamide
CID 13239379
2,6-dimethoxy-N-[3-(2-methylbutan-2-yl)-1,2-oxazol-5-yl]benzenecarbothioamide
CID 19912040
2,6-dimethoxy-N-[3-[(3R)-3-methylpentyl]-1,2-oxazol-5-yl]benzamide
CID 134522536
N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide
CID 112503065
7,7,7-trifluoro-N-[3-[2-(2-methoxyethoxy)propan-2-yl]-1,2-oxazol-5-yl]-2,2-dimethylheptanamide
CID 58297243
2,6-dimethoxy-N-[5-(2-methylbutan-2-yl)-1H-pyrazol-3-yl]benzamide
CID 13239364
2,6-dimethyl-N-(3-methyl-1,2-oxazol-5-yl)benzamide
CID 3076186

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide (CID 19911973) is N-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide is CCC(CC)(CCCCCl)c1cc(NC(=O)c2c(OC)cccc2OC)on1.
What is the InChIKey of N-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide?
The InChIKey is BBSMYLSXNGIXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O4/c1-5-21(6-2,12-7-8-13-22)17-14-18(28-24-17)23-20(25)19-15(26-3)10-9-11-16(19)27-4/h9-11,14H,5-8,12-13H2,1-4H3,(H,23,25).
What are the key properties of N-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide?
N-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide has a molecular weight of 408.93 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-3-ethylheptan-3-yl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 19911973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).