[2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium

C20H22ClN4O2+ — CID 8843722

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium
SMILESC[NH+](CCCc1nc(-c2ccccc2)no1)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H21ClN4O2/c1-25(14-18(26)22-17-11-6-5-10-16(17)21)13-7-12-19-23-20(24-27-19)15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3,(H,22,26)/p+1
InChIKeyWJKRSOQGRGRRGK-UHFFFAOYSA-O
MW385.88 g/mol
LogP2.48
Rot. Bonds8

About [2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium

[2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium (PubChem CID 8843722) has the molecular formula C20H22ClN4O2+ and a molecular weight of 385.88 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium
PubChem CID8843722
Molecular FormulaC20H22ClN4O2+
Molecular Weight385.88 g/mol
Exact Mass385.14
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium
SMILESC[NH+](CCCc1nc(-c2ccccc2)no1)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H21ClN4O2/c1-25(14-18(26)22-17-11-6-5-10-16(17)21)13-7-12-19-23-20(24-27-19)15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3,(H,22,26)/p+1
InChIKeyWJKRSOQGRGRRGK-UHFFFAOYSA-O
XLogP2.48
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium (CID 8843722) is [2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium is C[NH+](CCCc1nc(-c2ccccc2)no1)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium?
The InChIKey is WJKRSOQGRGRRGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClN4O2/c1-25(14-18(26)22-17-11-6-5-10-16(17)21)13-7-12-19-23-20(24-27-19)15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3,(H,22,26)/p+1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium?
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium has a molecular weight of 385.88 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium is sourced from PubChem (CID 8843722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).