1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C17H21N3O4 — CID 120861094

IUPAC1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCOc1cc(/C=C/c2nc(C3(N)CCC3)no2)cc(OC)c1OC
InChIInChI=1S/C17H21N3O4/c1-21-12-9-11(10-13(22-2)15(12)23-3)5-6-14-19-16(20-24-14)17(18)7-4-8-17/h5-6,9-10H,4,7-8,18H2,1-3H3/b6-5+
InChIKeyHSRRADVXLNZXCQ-AATRIKPKSA-N
MW331.37 g/mol
LogP2.60
Rot. Bonds6

About 1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120861094) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120861094
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCOc1cc(/C=C/c2nc(C3(N)CCC3)no2)cc(OC)c1OC
InChIInChI=1S/C17H21N3O4/c1-21-12-9-11(10-13(22-2)15(12)23-3)5-6-14-19-16(20-24-14)17(18)7-4-8-17/h5-6,9-10H,4,7-8,18H2,1-3H3/b6-5+
InChIKeyHSRRADVXLNZXCQ-AATRIKPKSA-N
XLogP2.60
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[(E)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862907
1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862498
1-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856611
1-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853967
1-[5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861806
1-[5-[(E)-2-(3-propan-2-yloxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864766
1-[5-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851937
1-[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120858594
1-[5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853913
4-[(E)-2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethenyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120864357
1-[5-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858709
1-[5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864314

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120861094) is 1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is COc1cc(/C=C/c2nc(C3(N)CCC3)no2)cc(OC)c1OC.
What is the InChIKey of 1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is HSRRADVXLNZXCQ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-21-12-9-11(10-13(22-2)15(12)23-3)5-6-14-19-16(20-24-14)17(18)7-4-8-17/h5-6,9-10H,4,7-8,18H2,1-3H3/b6-5+.
What are the key properties of 1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 331.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120861094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).