[3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone

C19H26N4O2 — CID 51100843

IUPAC[3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCC2)ccc1NCc1nc(CC(C)C)no1
InChIInChI=1S/C19H26N4O2/c1-13(2)10-17-21-18(25-22-17)12-20-16-7-6-15(11-14(16)3)19(24)23-8-4-5-9-23/h6-7,11,13,20H,4-5,8-10,12H2,1-3H3
InChIKeyBTNNCVNGZOHHPA-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.42
Rot. Bonds6

About [3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone

[3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 51100843) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is [3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID51100843
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name[3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCC2)ccc1NCc1nc(CC(C)C)no1
InChIInChI=1S/C19H26N4O2/c1-13(2)10-17-21-18(25-22-17)12-20-16-7-6-15(11-14(16)3)19(24)23-8-4-5-9-23/h6-7,11,13,20H,4-5,8-10,12H2,1-3H3
InChIKeyBTNNCVNGZOHHPA-UHFFFAOYSA-N
XLogP3.42
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone (CID 51100843) is [3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone is Cc1cc(C(=O)N2CCCC2)ccc1NCc1nc(CC(C)C)no1.
What is the InChIKey of [3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is BTNNCVNGZOHHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-13(2)10-17-21-18(25-22-17)12-20-16-7-6-15(11-14(16)3)19(24)23-8-4-5-9-23/h6-7,11,13,20H,4-5,8-10,12H2,1-3H3.
What are the key properties of [3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone?
[3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 342.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 51100843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).