N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline

C18H18ClN3O — CID 112796904

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline
SMILESCCCc1ccc(NCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C18H18ClN3O/c1-2-3-13-4-10-16(11-5-13)20-12-17-21-18(22-23-17)14-6-8-15(19)9-7-14/h4-11,20H,2-3,12H2,1H3
InChIKeyYSSPHTSQIPAXKQ-UHFFFAOYSA-N
MW327.82 g/mol
LogP4.95
Rot. Bonds6

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline (PubChem CID 112796904) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline
PubChem CID112796904
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline
SMILESCCCc1ccc(NCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C18H18ClN3O/c1-2-3-13-4-10-16(11-5-13)20-12-17-21-18(22-23-17)14-6-8-15(19)9-7-14/h4-11,20H,2-3,12H2,1H3
InChIKeyYSSPHTSQIPAXKQ-UHFFFAOYSA-N
XLogP4.95
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline
CID 112796906
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-difluoroaniline
CID 51282441
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylurea
CID 6463409
3-(4-chlorophenyl)-5-pentadecyl-1,2,4-oxadiazole
CID 24848734
1-[2-(4-chlorophenyl)ethyl]-3-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50778245
4-ethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 78815627
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 4899070
4-chloro-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62716945
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline
CID 51253008
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline (CID 112796904) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline is CCCc1ccc(NCc2nc(-c3ccc(Cl)cc3)no2)cc1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline?
The InChIKey is YSSPHTSQIPAXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-2-3-13-4-10-16(11-5-13)20-12-17-21-18(22-23-17)14-6-8-15(19)9-7-14/h4-11,20H,2-3,12H2,1H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline has a molecular weight of 327.82 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline is sourced from PubChem (CID 112796904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).