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

C23H20ClN3O — CID 15990125

IUPACN-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-ethylaniline
SMILESCCc1cccc(NCc2ccccc2-c2nnc(-c3ccccc3Cl)o2)c1
InChIInChI=1S/C23H20ClN3O/c1-2-16-8-7-10-18(14-16)25-15-17-9-3-4-11-19(17)22-26-27-23(28-22)20-12-5-6-13-21(20)24/h3-14,25H,2,15H2,1H3
InChIKeyNBKCAIFYNWRPIC-UHFFFAOYSA-N
MW389.89 g/mol
LogP6.23
Rot. Bonds6

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

N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-ethylaniline (PubChem CID 15990125) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-ethylaniline.

Molecular Properties

Compound NameN-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-ethylaniline
PubChem CID15990125
Molecular FormulaC23H20ClN3O
Molecular Weight389.89 g/mol
Exact Mass389.13
IUPAC NameN-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-ethylaniline
SMILESCCc1cccc(NCc2ccccc2-c2nnc(-c3ccccc3Cl)o2)c1
InChIInChI=1S/C23H20ClN3O/c1-2-16-8-7-10-18(14-16)25-15-17-9-3-4-11-19(17)22-26-27-23(28-22)20-12-5-6-13-21(20)24/h3-14,25H,2,15H2,1H3
InChIKeyNBKCAIFYNWRPIC-UHFFFAOYSA-N
XLogP6.23
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-ethylaniline?
The IUPAC name of N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-ethylaniline (CID 15990125) is N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-ethylaniline.
What is the SMILES notation for N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-ethylaniline?
The canonical SMILES for N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-ethylaniline is CCc1cccc(NCc2ccccc2-c2nnc(-c3ccccc3Cl)o2)c1.
What is the InChIKey of N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-ethylaniline?
The InChIKey is NBKCAIFYNWRPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O/c1-2-16-8-7-10-18(14-16)25-15-17-9-3-4-11-19(17)22-26-27-23(28-22)20-12-5-6-13-21(20)24/h3-14,25H,2,15H2,1H3.
What are the key properties of N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-ethylaniline?
N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-ethylaniline has a molecular weight of 389.89 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-ethylaniline is sourced from PubChem (CID 15990125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).