[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium

C17H19Cl2N2O2+ — CID 9253921

IUPAC[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
SMILESCOc1cccc(NC(=O)C[NH2+][C@@H](C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H18Cl2N2O2/c1-11(15-7-6-12(18)8-16(15)19)20-10-17(22)21-13-4-3-5-14(9-13)23-2/h3-9,11,20H,10H2,1-2H3,(H,21,22)/p+1/t11-/m0/s1
InChIKeyKWXNLJGMWAAWPU-NSHDSACASA-O
MW354.26 g/mol
LogP3.27
Rot. Bonds6

About [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium

[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium (PubChem CID 9253921) has the molecular formula C17H19Cl2N2O2+ and a molecular weight of 354.26 g/mol. Its IUPAC name is [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
PubChem CID9253921
Molecular FormulaC17H19Cl2N2O2+
Molecular Weight354.26 g/mol
Exact Mass353.08
IUPAC Name[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
SMILESCOc1cccc(NC(=O)C[NH2+][C@@H](C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H18Cl2N2O2/c1-11(15-7-6-12(18)8-16(15)19)20-10-17(22)21-13-4-3-5-14(9-13)23-2/h3-9,11,20H,10H2,1-2H3,(H,21,22)/p+1/t11-/m0/s1
InChIKeyKWXNLJGMWAAWPU-NSHDSACASA-O
XLogP3.27
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9377468
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9307738
[(1R)-1-(2,4-difluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9369550
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9369546
[2-(3-methoxyanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8898185
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9254131
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9041069
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium
CID 9307194
[2-(3-chloroanilino)-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8917842
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9254039
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(1S)-1-(2-chlorophenyl)ethyl]azanium
CID 9307077
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium
CID 9253655

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium (CID 9253921) is [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium is COc1cccc(NC(=O)C[NH2+][C@@H](C)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium?
The InChIKey is KWXNLJGMWAAWPU-NSHDSACASA-O. The full InChI is InChI=1S/C17H18Cl2N2O2/c1-11(15-7-6-12(18)8-16(15)19)20-10-17(22)21-13-4-3-5-14(9-13)23-2/h3-9,11,20H,10H2,1-2H3,(H,21,22)/p+1/t11-/m0/s1.
What are the key properties of [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium?
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium has a molecular weight of 354.26 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9253921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).