1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C18H26N4O — CID 120863760

IUPAC1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCCN(Cc1ccc(-c2nc(C3(N)CCC3)no2)cc1)C(C)C
InChIInChI=1S/C18H26N4O/c1-4-22(13(2)3)12-14-6-8-15(9-7-14)16-20-17(21-23-16)18(19)10-5-11-18/h6-9,13H,4-5,10-12,19H2,1-3H3
InChIKeySGHOQUZYHJVIDJ-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.30
Rot. Bonds6

About 1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120863760) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120863760
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCCN(Cc1ccc(-c2nc(C3(N)CCC3)no2)cc1)C(C)C
InChIInChI=1S/C18H26N4O/c1-4-22(13(2)3)12-14-6-8-15(9-7-14)16-20-17(21-23-16)18(19)10-5-11-18/h6-9,13H,4-5,10-12,19H2,1-3H3
InChIKeySGHOQUZYHJVIDJ-UHFFFAOYSA-N
XLogP3.30
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[4-(diethylaminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862052
1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61351739
[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
CID 120860566
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N,N-diethylbenzenesulfonamide;hydrochloride
CID 120855787
4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-propylaniline
CID 120859234
1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352714
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862536
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 120855132
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(2-methylpropyl)aniline;hydrochloride
CID 120857240
1-[[4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea
CID 120852189
1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859350
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-propylaniline
CID 120850900

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120863760) is 1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is CCN(Cc1ccc(-c2nc(C3(N)CCC3)no2)cc1)C(C)C.
What is the InChIKey of 1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is SGHOQUZYHJVIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-4-22(13(2)3)12-14-6-8-15(9-7-14)16-20-17(21-23-16)18(19)10-5-11-18/h6-9,13H,4-5,10-12,19H2,1-3H3.
What are the key properties of 1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 314.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120863760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).