diethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium

C13H17Cl4N2O+ — CID 2304908

IUPACdiethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium
SMILESCC[NH+](CC)[C@H](NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl4N2O/c1-3-19(4-2)12(13(15,16)17)18-11(20)9-7-5-6-8-10(9)14/h5-8,12H,3-4H2,1-2H3,(H,18,20)/p+1/t12-/m0/s1
InChIKeyGZVGERKSWQDLCQ-LBPRGKRZSA-O
MW359.10 g/mol
LogP2.69
Rot. Bonds5

About diethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium

diethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium (PubChem CID 2304908) has the molecular formula C13H17Cl4N2O+ and a molecular weight of 359.10 g/mol. Its IUPAC name is diethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium
PubChem CID2304908
Molecular FormulaC13H17Cl4N2O+
Molecular Weight359.10 g/mol
Exact Mass357.01
IUPAC Namediethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium
SMILESCC[NH+](CC)[C@H](NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C13H16Cl4N2O/c1-3-19(4-2)12(13(15,16)17)18-11(20)9-7-5-6-8-10(9)14/h5-8,12H,3-4H2,1-2H3,(H,18,20)/p+1/t12-/m0/s1
InChIKeyGZVGERKSWQDLCQ-LBPRGKRZSA-O
XLogP2.69
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.10
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide
CID 3574843
N-(1-aminobutan-2-yl)-2-chlorobenzamide
CID 65193613
2-chloro-N-(5-methylhexan-2-yl)benzamide
CID 78789541
2-chloro-N-[(2R)-4-methylpentan-2-yl]benzamide
CID 7311900
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
2-chloro-N-[(1R)-1-(2-chloro-4,5-diethoxyphenyl)ethyl]benzamide
CID 1008423
2-chloro-N-[1-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 110004367
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-[(2-chlorobenzoyl)amino]propanediamide
CID 31062751
2-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751519
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751520
2-[(2-chlorobenzoyl)amino]-3-ethoxypropanoic acid
CID 70817327

Frequently Asked Questions

What is the IUPAC name of diethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium?
The IUPAC name of diethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium (CID 2304908) is diethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium.
What is the SMILES notation for diethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium?
The canonical SMILES for diethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium is CC[NH+](CC)[C@H](NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of diethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium?
The InChIKey is GZVGERKSWQDLCQ-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H16Cl4N2O/c1-3-19(4-2)12(13(15,16)17)18-11(20)9-7-5-6-8-10(9)14/h5-8,12H,3-4H2,1-2H3,(H,18,20)/p+1/t12-/m0/s1.
What are the key properties of diethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium?
diethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium has a molecular weight of 359.10 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(1S)-2,2,2-trichloro-1-[(2-chlorobenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 2304908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).