methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate

C14H17N3O3 — CID 106400053

IUPACmethyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCCc1ncno1
InChIInChI=1S/C14H17N3O3/c1-19-14(18)8-11-4-2-3-5-12(11)9-15-7-6-13-16-10-17-20-13/h2-5,10,15H,6-9H2,1H3
InChIKeyHHJDLHBHVDPYGH-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.12
Rot. Bonds7

About methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate

methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate (PubChem CID 106400053) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate
PubChem CID106400053
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCCc1ncno1
InChIInChI=1S/C14H17N3O3/c1-19-14(18)8-11-4-2-3-5-12(11)9-15-7-6-13-16-10-17-20-13/h2-5,10,15H,6-9H2,1H3
InChIKeyHHJDLHBHVDPYGH-UHFFFAOYSA-N
XLogP1.12
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 106395132
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methyl 2-[2-[[2-(furan-2-yl)ethylamino]methyl]phenyl]acetate
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methyl 2-[2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenyl]acetate
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methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate
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methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
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methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
CID 115518116
4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzamide
CID 103744474
N-[(2-fluoro-3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106399944
4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106399512
methyl 2-[2-[(2-butoxyethylamino)methyl]phenyl]acetate
CID 115461715

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate (CID 106400053) is methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate is COC(=O)Cc1ccccc1CNCCc1ncno1.
What is the InChIKey of methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate?
The InChIKey is HHJDLHBHVDPYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-19-14(18)8-11-4-2-3-5-12(11)9-15-7-6-13-16-10-17-20-13/h2-5,10,15H,6-9H2,1H3.
What are the key properties of methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate?
methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate has a molecular weight of 275.31 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate is sourced from PubChem (CID 106400053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).