3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid

C25H29N3O3 — CID 123208538

IUPAC3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
SMILESCCCCCC(=Cc1nnc(-c2ccc(CNCCC(=O)O)cc2)o1)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-2-3-5-10-22(20-8-6-4-7-9-20)17-23-27-28-25(31-23)21-13-11-19(12-14-21)18-26-16-15-24(29)30/h4,6-9,11-14,17,26H,2-3,5,10,15-16,18H2,1H3,(H,29,30)
InChIKeyNJBABLGRNLSVAK-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.42
Rot. Bonds12

About 3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid

3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid (PubChem CID 123208538) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
PubChem CID123208538
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
SMILESCCCCCC(=Cc1nnc(-c2ccc(CNCCC(=O)O)cc2)o1)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-2-3-5-10-22(20-8-6-4-7-9-20)17-23-27-28-25(31-23)21-13-11-19(12-14-21)18-26-16-15-24(29)30/h4,6-9,11-14,17,26H,2-3,5,10,15-16,18H2,1H3,(H,29,30)
InChIKeyNJBABLGRNLSVAK-UHFFFAOYSA-N
XLogP5.42
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid (CID 123208538) is 3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid is CCCCCC(=Cc1nnc(-c2ccc(CNCCC(=O)O)cc2)o1)c1ccccc1.
What is the InChIKey of 3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
The InChIKey is NJBABLGRNLSVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-2-3-5-10-22(20-8-6-4-7-9-20)17-23-27-28-25(31-23)21-13-11-19(12-14-21)18-26-16-15-24(29)30/h4,6-9,11-14,17,26H,2-3,5,10,15-16,18H2,1H3,(H,29,30).
What are the key properties of 3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid?
3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid has a molecular weight of 419.53 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(2-phenylhept-1-enyl)-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 123208538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).