4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline

C14H17N3O3 — CID 107209288

IUPAC4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1-c1nc(C(OC)C2CC2)no1
InChIInChI=1S/C14H17N3O3/c1-18-11-7-9(15)5-6-10(11)14-16-13(17-20-14)12(19-2)8-3-4-8/h5-8,12H,3-4,15H2,1-2H3
InChIKeyWVKQRKGLXPCQJI-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.42
Rot. Bonds5

About 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline

4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline (PubChem CID 107209288) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
PubChem CID107209288
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1-c1nc(C(OC)C2CC2)no1
InChIInChI=1S/C14H17N3O3/c1-18-11-7-9(15)5-6-10(11)14-16-13(17-20-14)12(19-2)8-3-4-8/h5-8,12H,3-4,15H2,1-2H3
InChIKeyWVKQRKGLXPCQJI-UHFFFAOYSA-N
XLogP2.42
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703407
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703574
3-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107209176
4-chloro-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 106503456
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 116703317
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813550
4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209241
4-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209217
4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703850
5-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116743414
2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116703741
3-methoxy-4-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107209258

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline?
The IUPAC name of 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline (CID 107209288) is 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline.
What is the SMILES notation for 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline?
The canonical SMILES for 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline is COc1cc(N)ccc1-c1nc(C(OC)C2CC2)no1.
What is the InChIKey of 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline?
The InChIKey is WVKQRKGLXPCQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-18-11-7-9(15)5-6-10(11)14-16-13(17-20-14)12(19-2)8-3-4-8/h5-8,12H,3-4,15H2,1-2H3.
What are the key properties of 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline?
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline has a molecular weight of 275.31 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline is sourced from PubChem (CID 107209288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).