N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide

C14H18N2O4 — CID 67786341

IUPACN-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide
SMILESCOc1ccc2oc(CCNC(=O)C(C)C)[n+]([O-])c2c1
InChIInChI=1S/C14H18N2O4/c1-9(2)14(17)15-7-6-13-16(18)11-8-10(19-3)4-5-12(11)20-13/h4-5,8-9H,6-7H2,1-3H3,(H,15,17)
InChIKeyCKJGRSSGFUBXKW-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.39
Rot. Bonds5

About N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide

N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide (PubChem CID 67786341) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide
PubChem CID67786341
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide
SMILESCOc1ccc2oc(CCNC(=O)C(C)C)[n+]([O-])c2c1
InChIInChI=1S/C14H18N2O4/c1-9(2)14(17)15-7-6-13-16(18)11-8-10(19-3)4-5-12(11)20-13/h4-5,8-9H,6-7H2,1-3H3,(H,15,17)
InChIKeyCKJGRSSGFUBXKW-UHFFFAOYSA-N
XLogP1.39
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]benzamide
CID 67786419
N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide
CID 67787096
N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide
CID 67786877
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]propanamide;hydrochloride
CID 119279764
N-[2-(5-methoxy-3-oxido-1,3-benzothiazol-3-ium-2-yl)ethyl]acetamide
CID 67694576
2-chloro-N-[2-(2-hydroxy-4-methoxyphenyl)ethyl]propanamide
CID 82109866
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 110408765
2-amino-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24710031
N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-2-methylpropanamide
CID 39071665
N-[3-(2,4-dimethoxyanilino)-3-oxopropyl]-2-methylpropanamide
CID 50875892
N-[3-(2-fluoro-5-methoxyphenyl)prop-2-enyl]-2-methylpropanamide
CID 54485824
(2R)-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 175743514

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide (CID 67786341) is N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide is COc1ccc2oc(CCNC(=O)C(C)C)[n+]([O-])c2c1.
What is the InChIKey of N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide?
The InChIKey is CKJGRSSGFUBXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(2)14(17)15-7-6-13-16(18)11-8-10(19-3)4-5-12(11)20-13/h4-5,8-9H,6-7H2,1-3H3,(H,15,17).
What are the key properties of N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide?
N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide has a molecular weight of 278.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide is sourced from PubChem (CID 67786341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).