[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium

C13H17ClN3O+ — CID 8843050

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium
SMILESCC(C#N)C[NH+](C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C13H16ClN3O/c1-10(7-15)8-17(2)9-13(18)16-12-6-4-3-5-11(12)14/h3-6,10H,8-9H2,1-2H3,(H,16,18)/p+1
InChIKeyQENRUKGDFVPKIU-UHFFFAOYSA-O
MW266.75 g/mol
LogP0.95
Rot. Bonds5

About [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium

[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium (PubChem CID 8843050) has the molecular formula C13H17ClN3O+ and a molecular weight of 266.75 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium
PubChem CID8843050
Molecular FormulaC13H17ClN3O+
Molecular Weight266.75 g/mol
Exact Mass266.11
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium
SMILESCC(C#N)C[NH+](C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C13H16ClN3O/c1-10(7-15)8-17(2)9-13(18)16-12-6-4-3-5-11(12)14/h3-6,10H,8-9H2,1-2H3,(H,16,18)/p+1
InChIKeyQENRUKGDFVPKIU-UHFFFAOYSA-O
XLogP0.95
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium
CID 8676023
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 9036956
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2698061
[2-(2-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2714090
[(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8817086
2-acetamidoethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
CID 8843577
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9036523
[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037855
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9036328
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium
CID 9037200
[2-(2,6-dichloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9287248
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylazanium
CID 9254777

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium (CID 8843050) is [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium is CC(C#N)C[NH+](C)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium?
The InChIKey is QENRUKGDFVPKIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16ClN3O/c1-10(7-15)8-17(2)9-13(18)16-12-6-4-3-5-11(12)14/h3-6,10H,8-9H2,1-2H3,(H,16,18)/p+1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium?
[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium has a molecular weight of 266.75 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium is sourced from PubChem (CID 8843050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).