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

C20H21Cl2N4O2+ — CID 8551916

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium
SMILESC[NH+](CCCc1nc(-c2ccccc2)no1)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4O2/c1-26(13-18(27)23-15-9-10-16(21)17(22)12-15)11-5-8-19-24-20(25-28-19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,23,27)/p+1
InChIKeyIPVPZFCFRJCVAC-UHFFFAOYSA-O
MW420.32 g/mol
LogP3.13
Rot. Bonds8

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

[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium (PubChem CID 8551916) has the molecular formula C20H21Cl2N4O2+ and a molecular weight of 420.32 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium
PubChem CID8551916
Molecular FormulaC20H21Cl2N4O2+
Molecular Weight420.32 g/mol
Exact Mass419.10
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium
SMILESC[NH+](CCCc1nc(-c2ccccc2)no1)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4O2/c1-26(13-18(27)23-15-9-10-16(21)17(22)12-15)11-5-8-19-24-20(25-28-19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,23,27)/p+1
InChIKeyIPVPZFCFRJCVAC-UHFFFAOYSA-O
XLogP3.13
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium
CID 8843722
N-(3,4-dichlorophenyl)-2-[methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]amino]acetamide
CID 8551917
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium
CID 9037057
N-naphthalen-2-yl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9191876
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101498
N-(4-chlorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762340
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4-phenylphenyl)propanamide
CID 9192093
3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771036
N-(5-acetamido-2-fluorophenyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 24673840
N-[4-(dimethylamino)phenyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 110330622
methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azanium
CID 8592773
2-chloro-N-phenyl-5-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 86954732

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium (CID 8551916) is [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium is C[NH+](CCCc1nc(-c2ccccc2)no1)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium?
The InChIKey is IPVPZFCFRJCVAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20Cl2N4O2/c1-26(13-18(27)23-15-9-10-16(21)17(22)12-15)11-5-8-19-24-20(25-28-19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,23,27)/p+1.
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium?
[2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium has a molecular weight of 420.32 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl]-methyl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]azanium is sourced from PubChem (CID 8551916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).