(E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide

C18H21N3O4 — CID 122162117

IUPAC(E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCc2nc(C3CCOCC3)no2)c1
InChIInChI=1S/C18H21N3O4/c1-23-15-4-2-3-13(11-15)5-6-16(22)19-12-17-20-18(21-25-17)14-7-9-24-10-8-14/h2-6,11,14H,7-10,12H2,1H3,(H,19,22)/b6-5+
InChIKeyKNUZMTNGBFRCAN-AATRIKPKSA-N
MW343.38 g/mol
LogP2.30
Rot. Bonds6

About (E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide

(E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide (PubChem CID 122162117) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
PubChem CID122162117
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCc2nc(C3CCOCC3)no2)c1
InChIInChI=1S/C18H21N3O4/c1-23-15-4-2-3-13(11-15)5-6-16(22)19-12-17-20-18(21-25-17)14-7-9-24-10-8-14/h2-6,11,14H,7-10,12H2,1H3,(H,19,22)/b6-5+
InChIKeyKNUZMTNGBFRCAN-AATRIKPKSA-N
XLogP2.30
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide with MolForge

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Related Compounds

3-(furan-2-yl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
CID 171136875
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
(E)-3-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 27396981
(E)-3-(3-methoxyphenyl)-N-[[4-(morpholine-4-carbonyl)phenyl]methyl]prop-2-enamide
CID 32861859
(E)-3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 27396984
N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 78488507
(E)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 55708207
4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
CID 67079345
(E)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 11267400
N-(2-hydroxy-2-methylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77056258
(E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide
CID 98476326
2-methyl-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazole-3-carboxamide
CID 122160536

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide (CID 122162117) is (E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide is COc1cccc(/C=C/C(=O)NCc2nc(C3CCOCC3)no2)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide?
The InChIKey is KNUZMTNGBFRCAN-AATRIKPKSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-23-15-4-2-3-13(11-15)5-6-16(22)19-12-17-20-18(21-25-17)14-7-9-24-10-8-14/h2-6,11,14H,7-10,12H2,1H3,(H,19,22)/b6-5+.
What are the key properties of (E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide?
(E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide has a molecular weight of 343.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 122162117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).