N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide

C17H23N3O5 — CID 67786877

IUPACN-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide
SMILESCOc1ccc2c(c1)oc(CCNC(=O)CCN1CCOCC1)[n+]2[O-]
InChIInChI=1S/C17H23N3O5/c1-23-13-2-3-14-15(12-13)25-17(20(14)22)4-6-18-16(21)5-7-19-8-10-24-11-9-19/h2-3,12H,4-11H2,1H3,(H,18,21)
InChIKeyYKEBAANJZIZRAA-UHFFFAOYSA-N
MW349.39 g/mol
LogP0.46
Rot. Bonds7

About N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide

N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide (PubChem CID 67786877) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide
PubChem CID67786877
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC NameN-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide
SMILESCOc1ccc2c(c1)oc(CCNC(=O)CCN1CCOCC1)[n+]2[O-]
InChIInChI=1S/C17H23N3O5/c1-23-13-2-3-14-15(12-13)25-17(20(14)22)4-6-18-16(21)5-7-19-8-10-24-11-9-19/h2-3,12H,4-11H2,1H3,(H,18,21)
InChIKeyYKEBAANJZIZRAA-UHFFFAOYSA-N
XLogP0.46
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]cyclohexanecarboxamide
CID 67787096
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-benzothiazol-3-ium-2-yl)ethyl]-2-morpholin-4-ylacetamide
CID 67786868
N-[2-(5-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-2-methylpropanamide
CID 67786341
N-(2,4-dimethoxyphenyl)-3-morpholin-4-ylpropanamide
CID 772656
3-morpholin-4-yl-N-(2-phenylethyl)propanamide
CID 779164
3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 110335024
N-(2-amino-4-methoxyphenyl)-3-(1,4-oxazepan-4-yl)propanamide
CID 62988964
ethane;N-[3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]propyl]-3-morpholin-4-ylpropanamide
CID 144504755
2-[(4-methoxy-2-methylphenyl)sulfonylamino]-N-(2-morpholin-4-ylethyl)acetamide
CID 110285223
3,5-dimethoxy-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]benzamide
CID 110285157
2,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 51072890

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide?
The IUPAC name of N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide (CID 67786877) is N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide is COc1ccc2c(c1)oc(CCNC(=O)CCN1CCOCC1)[n+]2[O-].
What is the InChIKey of N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide?
The InChIKey is YKEBAANJZIZRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-23-13-2-3-14-15(12-13)25-17(20(14)22)4-6-18-16(21)5-7-19-8-10-24-11-9-19/h2-3,12H,4-11H2,1H3,(H,18,21).
What are the key properties of N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide?
N-[2-(6-methoxy-3-oxido-1,3-benzoxazol-3-ium-2-yl)ethyl]-3-morpholin-4-ylpropanamide has a molecular weight of 349.39 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 67786877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).