N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine

C21H22FN3O2 — CID 60565455

IUPACN-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine
SMILESFc1ccc(-c2noc(CN(Cc3ccccc3)CC3CCCO3)n2)cc1
InChIInChI=1S/C21H22FN3O2/c22-18-10-8-17(9-11-18)21-23-20(27-24-21)15-25(14-19-7-4-12-26-19)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,19H,4,7,12-15H2
InChIKeyDKCJFMOMXAPNAK-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.06
Rot. Bonds7

About N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine

N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 60565455) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine
PubChem CID60565455
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC NameN-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine
SMILESFc1ccc(-c2noc(CN(Cc3ccccc3)CC3CCCO3)n2)cc1
InChIInChI=1S/C21H22FN3O2/c22-18-10-8-17(9-11-18)21-23-20(27-24-21)15-25(14-19-7-4-12-26-19)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,19H,4,7,12-15H2
InChIKeyDKCJFMOMXAPNAK-UHFFFAOYSA-N
XLogP4.06
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 45193579
1-[(2S)-oxolan-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 39973516
N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 49309251
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine
CID 120751377
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 47537579
2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 78820897
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 51964028
6-[[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyridin-2-amine
CID 99800051
N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 47537127
2-[[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 78821365
N'-benzyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61014418
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine
CID 46954471

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine (CID 60565455) is N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine is Fc1ccc(-c2noc(CN(Cc3ccccc3)CC3CCCO3)n2)cc1.
What is the InChIKey of N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is DKCJFMOMXAPNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-18-10-8-17(9-11-18)21-23-20(27-24-21)15-25(14-19-7-4-12-26-19)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,19H,4,7,12-15H2.
What are the key properties of N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine?
N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 367.42 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 60565455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).