N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine

C23H29N5O2 — CID 46342136

IUPACN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine
SMILESCOc1ccc(-c2noc(NCCN3CCN(c4cccc(C)c4C)CC3)n2)cc1
InChIInChI=1S/C23H29N5O2/c1-17-5-4-6-21(18(17)2)28-15-13-27(14-16-28)12-11-24-23-25-22(26-30-23)19-7-9-20(29-3)10-8-19/h4-10H,11-16H2,1-3H3,(H,24,25,26)
InChIKeyYMRYEYJPDRPCKK-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.60
Rot. Bonds7

About N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine

N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine (PubChem CID 46342136) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine
PubChem CID46342136
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine
SMILESCOc1ccc(-c2noc(NCCN3CCN(c4cccc(C)c4C)CC3)n2)cc1
InChIInChI=1S/C23H29N5O2/c1-17-5-4-6-21(18(17)2)28-15-13-27(14-16-28)12-11-24-23-25-22(26-30-23)19-7-9-20(29-3)10-8-19/h4-10H,11-16H2,1-3H3,(H,24,25,26)
InChIKeyYMRYEYJPDRPCKK-UHFFFAOYSA-N
XLogP3.60
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine (CID 46342136) is N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine is COc1ccc(-c2noc(NCCN3CCN(c4cccc(C)c4C)CC3)n2)cc1.
What is the InChIKey of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is YMRYEYJPDRPCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-17-5-4-6-21(18(17)2)28-15-13-27(14-16-28)12-11-24-23-25-22(26-30-23)19-7-9-20(29-3)10-8-19/h4-10H,11-16H2,1-3H3,(H,24,25,26).
What are the key properties of N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine?
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 407.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 46342136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).