1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine

C25H27Cl2N3O — CID 68960032

IUPAC1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine
SMILESCN(C)C(c1ccccc1)C1CCC(C=Cc2nc(-c3cccc(Cl)c3Cl)no2)CC1
InChIInChI=1S/C25H27Cl2N3O/c1-30(2)24(18-7-4-3-5-8-18)19-14-11-17(12-15-19)13-16-22-28-25(29-31-22)20-9-6-10-21(26)23(20)27/h3-10,13,16-17,19,24H,11-12,14-15H2,1-2H3
InChIKeyIFSMNQXWDZSNKD-UHFFFAOYSA-N
MW456.42 g/mol
LogP7.17
Rot. Bonds6

About 1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine

1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine (PubChem CID 68960032) has the molecular formula C25H27Cl2N3O and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine.

Molecular Properties

Compound Name1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine
PubChem CID68960032
Molecular FormulaC25H27Cl2N3O
Molecular Weight456.42 g/mol
Exact Mass455.15
IUPAC Name1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine
SMILESCN(C)C(c1ccccc1)C1CCC(C=Cc2nc(-c3cccc(Cl)c3Cl)no2)CC1
InChIInChI=1S/C25H27Cl2N3O/c1-30(2)24(18-7-4-3-5-8-18)19-14-11-17(12-15-19)13-16-22-28-25(29-31-22)20-9-6-10-21(26)23(20)27/h3-10,13,16-17,19,24H,11-12,14-15H2,1-2H3
InChIKeyIFSMNQXWDZSNKD-UHFFFAOYSA-N
XLogP7.17
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine?
The IUPAC name of 1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine (CID 68960032) is 1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine.
What is the SMILES notation for 1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine?
The canonical SMILES for 1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine is CN(C)C(c1ccccc1)C1CCC(C=Cc2nc(-c3cccc(Cl)c3Cl)no2)CC1.
What is the InChIKey of 1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine?
The InChIKey is IFSMNQXWDZSNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O/c1-30(2)24(18-7-4-3-5-8-18)19-14-11-17(12-15-19)13-16-22-28-25(29-31-22)20-9-6-10-21(26)23(20)27/h3-10,13,16-17,19,24H,11-12,14-15H2,1-2H3.
What are the key properties of 1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine?
1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine has a molecular weight of 456.42 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-(2,3-dichlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]cyclohexyl]-N,N-dimethyl-1-phenylmethanamine is sourced from PubChem (CID 68960032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).