(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine

C20H22ClN3O2 — CID 52520727

IUPAC(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine
SMILESCc1ccccc1OCCN(C)[C@@H](C)c1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C20H22ClN3O2/c1-14-7-4-5-10-18(14)25-12-11-24(3)15(2)19-22-23-20(26-19)16-8-6-9-17(21)13-16/h4-10,13,15H,11-12H2,1-3H3/t15-/m0/s1
InChIKeyDMTDVGVIAURTPW-HNNXBMFYSA-N
MW371.87 g/mol
LogP4.77
Rot. Bonds7

About (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine

(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine (PubChem CID 52520727) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine
PubChem CID52520727
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine
SMILESCc1ccccc1OCCN(C)[C@@H](C)c1nnc(-c2cccc(Cl)c2)o1
InChIInChI=1S/C20H22ClN3O2/c1-14-7-4-5-10-18(14)25-12-11-24(3)15(2)19-22-23-20(26-19)16-8-6-9-17(21)13-16/h4-10,13,15H,11-12H2,1-3H3/t15-/m0/s1
InChIKeyDMTDVGVIAURTPW-HNNXBMFYSA-N
XLogP4.77
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine?
The IUPAC name of (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine (CID 52520727) is (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine?
The canonical SMILES for (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine is Cc1ccccc1OCCN(C)[C@@H](C)c1nnc(-c2cccc(Cl)c2)o1.
What is the InChIKey of (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine?
The InChIKey is DMTDVGVIAURTPW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-14-7-4-5-10-18(14)25-12-11-24(3)15(2)19-22-23-20(26-19)16-8-6-9-17(21)13-16/h4-10,13,15H,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine?
(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine has a molecular weight of 371.87 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine is sourced from PubChem (CID 52520727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).