N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide

C14H18N3O3+ — CID 53274842

IUPACN-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide
SMILESCC(=O)Nc1on[n+](Cc2ccc(C)cc2)c1C(C)O
InChIInChI=1S/C14H17N3O3/c1-9-4-6-12(7-5-9)8-17-13(10(2)18)14(20-16-17)15-11(3)19/h4-7,10,18H,8H2,1-3H3/p+1
InChIKeyBXJHONFDHKZEQX-UHFFFAOYSA-O
MW276.32 g/mol
LogP1.33
Rot. Bonds4

About N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide

N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide (PubChem CID 53274842) has the molecular formula C14H18N3O3+ and a molecular weight of 276.32 g/mol. Its IUPAC name is N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide
PubChem CID53274842
Molecular FormulaC14H18N3O3+
Molecular Weight276.32 g/mol
Exact Mass276.13
IUPAC NameN-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide
SMILESCC(=O)Nc1on[n+](Cc2ccc(C)cc2)c1C(C)O
InChIInChI=1S/C14H17N3O3/c1-9-4-6-12(7-5-9)8-17-13(10(2)18)14(20-16-17)15-11(3)19/h4-7,10,18H,8H2,1-3H3/p+1
InChIKeyBXJHONFDHKZEQX-UHFFFAOYSA-O
XLogP1.33
TPSA79.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate
CID 53274841
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
N-[(4-methylphenyl)methyl]-N'-propan-2-yloxamide
CID 2271421
N-[(4-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide
CID 2274015
N-(2-hydroxypropyl)-2-(4-methylphenyl)acetamide
CID 43418404
N-[(2R)-2-hydroxypropyl]-2-(4-methylphenyl)acetamide
CID 83032531
1-ethyl-4-methylbenzene;methane;N-methylacetamide;N-methylmethanamine;propane
CID 160814410
N-(4-methylphenyl)acetamide
CID 7684
1-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 102660586
acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine
CID 91361825
N'-(5-methyl-1,2-oxazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide
CID 44996026
(4S)-4-(methylamino)-5-(4-methylphenyl)pentan-2-one
CID 170393708

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide?
The IUPAC name of N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide (CID 53274842) is N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide.
What is the SMILES notation for N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide?
The canonical SMILES for N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide is CC(=O)Nc1on[n+](Cc2ccc(C)cc2)c1C(C)O.
What is the InChIKey of N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide?
The InChIKey is BXJHONFDHKZEQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O3/c1-9-4-6-12(7-5-9)8-17-13(10(2)18)14(20-16-17)15-11(3)19/h4-7,10,18H,8H2,1-3H3/p+1.
What are the key properties of N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide?
N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide has a molecular weight of 276.32 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 53274842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).