5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid

C16H21N3O4 — CID 46990423

IUPAC5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid
SMILESCCCc1nc(CN(CC)Cc2ccc(O)c(C(=O)O)c2)no1
InChIInChI=1S/C16H21N3O4/c1-3-5-15-17-14(18-23-15)10-19(4-2)9-11-6-7-13(20)12(8-11)16(21)22/h6-8,20H,3-5,9-10H2,1-2H3,(H,21,22)
InChIKeyRNTBNLSBVHPOCN-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.45
Rot. Bonds8

About 5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid

5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid (PubChem CID 46990423) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid
PubChem CID46990423
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid
SMILESCCCc1nc(CN(CC)Cc2ccc(O)c(C(=O)O)c2)no1
InChIInChI=1S/C16H21N3O4/c1-3-5-15-17-14(18-23-15)10-19(4-2)9-11-6-7-13(20)12(8-11)16(21)22/h6-8,20H,3-5,9-10H2,1-2H3,(H,21,22)
InChIKeyRNTBNLSBVHPOCN-UHFFFAOYSA-N
XLogP2.45
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid (CID 46990423) is 5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid is CCCc1nc(CN(CC)Cc2ccc(O)c(C(=O)O)c2)no1.
What is the InChIKey of 5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid?
The InChIKey is RNTBNLSBVHPOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-3-5-15-17-14(18-23-15)10-19(4-2)9-11-6-7-13(20)12(8-11)16(21)22/h6-8,20H,3-5,9-10H2,1-2H3,(H,21,22).
What are the key properties of 5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid?
5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 46990423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).