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

C21H22ClN3O3 — CID 23723730

IUPACN-[2-(4-chlorophenyl)ethyl]-3-[5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
SMILESCOC(c1ccccc1)c1nnc(CCC(=O)NCCc2ccc(Cl)cc2)o1
InChIInChI=1S/C21H22ClN3O3/c1-27-20(16-5-3-2-4-6-16)21-25-24-19(28-21)12-11-18(26)23-14-13-15-7-9-17(22)10-8-15/h2-10,20H,11-14H2,1H3,(H,23,26)
InChIKeyNEVKXLJFFQTWOQ-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.75
Rot. Bonds9

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

N-[2-(4-chlorophenyl)ethyl]-3-[5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide (PubChem CID 23723730) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-[5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-[5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
PubChem CID23723730
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-[5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
SMILESCOC(c1ccccc1)c1nnc(CCC(=O)NCCc2ccc(Cl)cc2)o1
InChIInChI=1S/C21H22ClN3O3/c1-27-20(16-5-3-2-4-6-16)21-25-24-19(28-21)12-11-18(26)23-14-13-15-7-9-17(22)10-8-15/h2-10,20H,11-14H2,1H3,(H,23,26)
InChIKeyNEVKXLJFFQTWOQ-UHFFFAOYSA-N
XLogP3.75
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide (CID 23723730) is N-[2-(4-chlorophenyl)ethyl]-3-[5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-[5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-[5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide is COC(c1ccccc1)c1nnc(CCC(=O)NCCc2ccc(Cl)cc2)o1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-[5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?
The InChIKey is NEVKXLJFFQTWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-27-20(16-5-3-2-4-6-16)21-25-24-19(28-21)12-11-18(26)23-14-13-15-7-9-17(22)10-8-15/h2-10,20H,11-14H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-[5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide?
N-[2-(4-chlorophenyl)ethyl]-3-[5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide has a molecular weight of 399.88 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-[5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide is sourced from PubChem (CID 23723730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).