N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide

C17H22N2O4 — CID 67787096

IUPACN-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide
SMILESCOc1ccc2c(c1)oc(CCNC(=O)C1CCCCC1)[n+]2[O-]
InChIInChI=1S/C17H22N2O4/c1-22-13-7-8-14-15(11-13)23-16(19(14)21)9-10-18-17(20)12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10H2,1H3,(H,18,20)
InChIKeyYQNJHEYWLNBURP-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.31
Rot. Bonds5

About N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide

N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide (PubChem CID 67787096) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide
PubChem CID67787096
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide
SMILESCOc1ccc2c(c1)oc(CCNC(=O)C1CCCCC1)[n+]2[O-]
InChIInChI=1S/C17H22N2O4/c1-22-13-7-8-14-15(11-13)23-16(19(14)21)9-10-18-17(20)12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10H2,1H3,(H,18,20)
InChIKeyYQNJHEYWLNBURP-UHFFFAOYSA-N
XLogP2.31
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.31
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]-3-morpholin-4-ylpropanamide
CID 67786877
N-[2-(3-methoxyphenyl)ethyl]cyclohexanecarboxamide
CID 47041879
N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide
CID 67786341
N-[3-(7-methoxynaphthalen-1-yl)propyl]cyclopentanecarboxamide
CID 19086062
N-[3-(2-amino-5-methoxyphenyl)-3-oxopropyl]cyclohexanecarboxamide
CID 11681048
N-[2-(cyclopentanecarbonylamino)ethyl]-3-methoxybenzamide
CID 134039540
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 3901143
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 113086137
N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclobutanecarboxamide
CID 19920195
N-[4-(3-methoxyphenyl)butyl]cyclobutanecarboxamide
CID 22922635
N-[2-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]ethyl]cyclohexanecarboxamide
CID 113055884

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide (CID 67787096) is N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide is COc1ccc2c(c1)oc(CCNC(=O)C1CCCCC1)[n+]2[O-].
What is the InChIKey of N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide?
The InChIKey is YQNJHEYWLNBURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-22-13-7-8-14-15(11-13)23-16(19(14)21)9-10-18-17(20)12-5-3-2-4-6-12/h7-8,11-12H,2-6,9-10H2,1H3,(H,18,20).
What are the key properties of N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide?
N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide has a molecular weight of 318.37 g/mol, XLogP of 2.31, 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-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 67787096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).