[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium

C20H22ClN4O3+ — CID 8816386

IUPAC[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium
SMILESCOc1ccc(-c2nnc([C@@H](C)[NH+](C)CC(=O)Nc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C20H21ClN4O3/c1-13(25(2)12-18(26)22-16-8-6-15(21)7-9-16)19-23-24-20(28-19)14-4-10-17(27-3)11-5-14/h4-11,13H,12H2,1-3H3,(H,22,26)/p+1/t13-/m1/s1
InChIKeyWAUVSQOWBYWATH-CYBMUJFWSA-O
MW401.87 g/mol
LogP2.61
Rot. Bonds7

About [2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium

[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium (PubChem CID 8816386) has the molecular formula C20H22ClN4O3+ and a molecular weight of 401.87 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium
PubChem CID8816386
Molecular FormulaC20H22ClN4O3+
Molecular Weight401.87 g/mol
Exact Mass401.14
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium
SMILESCOc1ccc(-c2nnc([C@@H](C)[NH+](C)CC(=O)Nc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C20H21ClN4O3/c1-13(25(2)12-18(26)22-16-8-6-15(21)7-9-16)19-23-24-20(28-19)14-4-10-17(27-3)11-5-14/h4-11,13H,12H2,1-3H3,(H,22,26)/p+1/t13-/m1/s1
InChIKeyWAUVSQOWBYWATH-CYBMUJFWSA-O
XLogP2.61
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9040447
N-(4-chlorophenyl)-2-[[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetamide
CID 8816381
[(1S)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8786329
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-chlorophenoxy)acetate
CID 9229442
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8578381
N-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-2-(4-methoxyphenyl)acetamide
CID 7326619
2-(4-chlorophenoxy)-N-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide
CID 17359055
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047498
N-[(S)-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-4-methoxybenzamide
CID 26791746
[2-(4-chloroanilino)-2-oxoethyl]-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9167203
2-(4-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 110320118
N-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1112961

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium (CID 8816386) is [2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium is COc1ccc(-c2nnc([C@@H](C)[NH+](C)CC(=O)Nc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium?
The InChIKey is WAUVSQOWBYWATH-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H21ClN4O3/c1-13(25(2)12-18(26)22-16-8-6-15(21)7-9-16)19-23-24-20(28-19)14-4-10-17(27-3)11-5-14/h4-11,13H,12H2,1-3H3,(H,22,26)/p+1/t13-/m1/s1.
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium?
[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium has a molecular weight of 401.87 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylazanium is sourced from PubChem (CID 8816386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).