[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium

C17H18Cl3N2O+ — CID 9306887

IUPAC[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(Cl)c(NC(=O)C[NH2+][C@@H](C)c2ccccc2Cl)c1Cl
InChIInChI=1S/C17H17Cl3N2O/c1-10-7-8-14(19)17(16(10)20)22-15(23)9-21-11(2)12-5-3-4-6-13(12)18/h3-8,11,21H,9H2,1-2H3,(H,22,23)/p+1/t11-/m0/s1
InChIKeyBIMBVJYYAGDSTP-NSHDSACASA-O
MW372.70 g/mol
LogP4.22
Rot. Bonds5

About [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium

[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium (PubChem CID 9306887) has the molecular formula C17H18Cl3N2O+ and a molecular weight of 372.70 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium
PubChem CID9306887
Molecular FormulaC17H18Cl3N2O+
Molecular Weight372.70 g/mol
Exact Mass371.05
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(Cl)c(NC(=O)C[NH2+][C@@H](C)c2ccccc2Cl)c1Cl
InChIInChI=1S/C17H17Cl3N2O/c1-10-7-8-14(19)17(16(10)20)22-15(23)9-21-11(2)12-5-3-4-6-13(12)18/h3-8,11,21H,9H2,1-2H3,(H,22,23)/p+1/t11-/m0/s1
InChIKeyBIMBVJYYAGDSTP-NSHDSACASA-O
XLogP4.22
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.70
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376539
[(1R)-1-(2-chlorophenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9306915
[2-(4-acetylanilino)-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 9307053
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
CID 8598670
[(1R)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 9307286
[(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 9307031
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8771647
[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 8710340
[(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium
CID 8593365
[2-(2-benzylanilino)-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 9307291
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(1S)-1-(2-chlorophenyl)ethyl]azanium
CID 9306150
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 9253961

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium (CID 9306887) is [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium is Cc1ccc(Cl)c(NC(=O)C[NH2+][C@@H](C)c2ccccc2Cl)c1Cl.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium?
The InChIKey is BIMBVJYYAGDSTP-NSHDSACASA-O. The full InChI is InChI=1S/C17H17Cl3N2O/c1-10-7-8-14(19)17(16(10)20)22-15(23)9-21-11(2)12-5-3-4-6-13(12)18/h3-8,11,21H,9H2,1-2H3,(H,22,23)/p+1/t11-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium?
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium has a molecular weight of 372.70 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9306887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).