[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone

C17H22N4O2 — CID 51100845

IUPAC[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone
SMILESCCc1noc(CNc2ccc(C(=O)N3CCCC3)cc2C)n1
InChIInChI=1S/C17H22N4O2/c1-3-15-19-16(23-20-15)11-18-14-7-6-13(10-12(14)2)17(22)21-8-4-5-9-21/h6-7,10,18H,3-5,8-9,11H2,1-2H3
InChIKeyDUDMLFWXNMFUNG-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.79
Rot. Bonds5

About [4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone

[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 51100845) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is [4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone
PubChem CID51100845
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone
SMILESCCc1noc(CNc2ccc(C(=O)N3CCCC3)cc2C)n1
InChIInChI=1S/C17H22N4O2/c1-3-15-19-16(23-20-15)11-18-14-7-6-13(10-12(14)2)17(22)21-8-4-5-9-21/h6-7,10,18H,3-5,8-9,11H2,1-2H3
InChIKeyDUDMLFWXNMFUNG-UHFFFAOYSA-N
XLogP2.79
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone (CID 51100845) is [4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone is CCc1noc(CNc2ccc(C(=O)N3CCCC3)cc2C)n1.
What is the InChIKey of [4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is DUDMLFWXNMFUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-15-19-16(23-20-15)11-18-14-7-6-13(10-12(14)2)17(22)21-8-4-5-9-21/h6-7,10,18H,3-5,8-9,11H2,1-2H3.
What are the key properties of [4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone?
[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 314.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3-methylphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 51100845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).