N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide

C15H19N2O4+ — CID 19920195

IUPACN-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide
SMILESCOc1ccc2c(c1)OC(CCNC(=O)C1CCC1)[N+]2=O
InChIInChI=1S/C15H18N2O4/c1-20-11-5-6-12-13(9-11)21-14(17(12)19)7-8-16-15(18)10-3-2-4-10/h5-6,9-10,14H,2-4,7-8H2,1H3/p+1
InChIKeyZHJJHNUKWCJFNK-UHFFFAOYSA-O
MW291.33 g/mol
LogP2.13
Rot. Bonds5

About N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide

N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide (PubChem CID 19920195) has the molecular formula C15H19N2O4+ and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide
PubChem CID19920195
Molecular FormulaC15H19N2O4+
Molecular Weight291.33 g/mol
Exact Mass291.13
IUPAC NameN-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide
SMILESCOc1ccc2c(c1)OC(CCNC(=O)C1CCC1)[N+]2=O
InChIInChI=1S/C15H18N2O4/c1-20-11-5-6-12-13(9-11)21-14(17(12)19)7-8-16-15(18)10-3-2-4-10/h5-6,9-10,14H,2-4,7-8H2,1H3/p+1
InChIKeyZHJJHNUKWCJFNK-UHFFFAOYSA-O
XLogP2.13
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]propanamide;1-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]piperidin-2-one
CID 19017658
N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-[4-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazin-1-yl]propanamide
CID 19920364
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 113086137
N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]cyclobutanecarboxamide
CID 113070461
N-[4-(3-methoxyphenyl)butyl]cyclobutanecarboxamide
CID 22922635
N-[2-(N-(3-methoxyphenyl)anilino)ethyl]cyclobutanecarboxamide
CID 24750194
N-[2-[(1S,3S)-7-methoxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]cyclobutanecarboxamide
CID 102013000
N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide
CID 67787096
N-[2-(3-methoxyphenyl)ethyl]cyclohexanecarboxamide
CID 47041879
N-[2-(cyclopentanecarbonylamino)ethyl]-3-methoxybenzamide
CID 134039540
N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]cyclohexanecarboxamide
CID 11681048
N-[2-(4-methoxyphenoxy)ethyl]cyclopropanecarboxamide
CID 8935452

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide (CID 19920195) is N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide is COc1ccc2c(c1)OC(CCNC(=O)C1CCC1)[N+]2=O.
What is the InChIKey of N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide?
The InChIKey is ZHJJHNUKWCJFNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N2O4/c1-20-11-5-6-12-13(9-11)21-14(17(12)19)7-8-16-15(18)10-3-2-4-10/h5-6,9-10,14H,2-4,7-8H2,1H3/p+1.
What are the key properties of N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide?
N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide has a molecular weight of 291.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 19920195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).