3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine

C28H37Cl2N3O — CID 173155421

IUPAC3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine
SMILESCCCCCCCCCCCc1noc(-c2cccc(C(N)CCc3ccc(Cl)c(Cl)c3)c2)n1
InChIInChI=1S/C28H37Cl2N3O/c1-2-3-4-5-6-7-8-9-10-14-27-32-28(34-33-27)23-13-11-12-22(20-23)26(31)18-16-21-15-17-24(29)25(30)19-21/h11-13,15,17,19-20,26H,2-10,14,16,18,31H2,1H3
InChIKeySTHRKQIGYWYOJU-UHFFFAOYSA-N
MW502.53 g/mol
LogP8.75
Rot. Bonds15

About 3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine

3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine (PubChem CID 173155421) has the molecular formula C28H37Cl2N3O and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine
PubChem CID173155421
Molecular FormulaC28H37Cl2N3O
Molecular Weight502.53 g/mol
Exact Mass501.23
IUPAC Name3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine
SMILESCCCCCCCCCCCc1noc(-c2cccc(C(N)CCc3ccc(Cl)c(Cl)c3)c2)n1
InChIInChI=1S/C28H37Cl2N3O/c1-2-3-4-5-6-7-8-9-10-14-27-32-28(34-33-27)23-13-11-12-22(20-23)26(31)18-16-21-15-17-24(29)25(30)19-21/h11-13,15,17,19-20,26H,2-10,14,16,18,31H2,1H3
InChIKeySTHRKQIGYWYOJU-UHFFFAOYSA-N
XLogP8.75
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine (CID 173155421) is 3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine is CCCCCCCCCCCc1noc(-c2cccc(C(N)CCc3ccc(Cl)c(Cl)c3)c2)n1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine?
The InChIKey is STHRKQIGYWYOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N3O/c1-2-3-4-5-6-7-8-9-10-14-27-32-28(34-33-27)23-13-11-12-22(20-23)26(31)18-16-21-15-17-24(29)25(30)19-21/h11-13,15,17,19-20,26H,2-10,14,16,18,31H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine?
3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine has a molecular weight of 502.53 g/mol, XLogP of 8.75, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]propan-1-amine is sourced from PubChem (CID 173155421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).