[(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium

C16H21ClN3O2+ — CID 8812554

IUPAC[(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium
SMILESCCOC(=O)[C@H](C#N)/C=N/C[C@H](c1ccccc1Cl)[NH+](C)C
InChIInChI=1S/C16H20ClN3O2/c1-4-22-16(21)12(9-18)10-19-11-15(20(2)3)13-7-5-6-8-14(13)17/h5-8,10,12,15H,4,11H2,1-3H3/p+1/b19-10+/t12-,15-/m1/s1
InChIKeyDZTHHANILASHTD-OVDLRJDPSA-O
MW322.82 g/mol
LogP1.30
Rot. Bonds7

About [(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium

[(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium (PubChem CID 8812554) has the molecular formula C16H21ClN3O2+ and a molecular weight of 322.82 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium
PubChem CID8812554
Molecular FormulaC16H21ClN3O2+
Molecular Weight322.82 g/mol
Exact Mass322.13
IUPAC Name[(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium
SMILESCCOC(=O)[C@H](C#N)/C=N/C[C@H](c1ccccc1Cl)[NH+](C)C
InChIInChI=1S/C16H20ClN3O2/c1-4-22-16(21)12(9-18)10-19-11-15(20(2)3)13-7-5-6-8-14(13)17/h5-8,10,12,15H,4,11H2,1-3H3/p+1/b19-10+/t12-,15-/m1/s1
InChIKeyDZTHHANILASHTD-OVDLRJDPSA-O
XLogP1.30
TPSA66.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium with MolForge

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Related Compounds

[(S)-(2-chlorophenyl)-cyanomethyl] ethyl carbonate
CID 11658765
ethyl (2R)-3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]imino-2-cyanopropanoate
CID 8821600
ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate
CID 8812800
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040
ethyl (2S)-2-cyano-3-[(S)-cyano(phenyl)methyl]iminopropanoate
CID 8811927
ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate
CID 8812264
ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate
CID 134821921
ethyl 2-cyano-3-(2-methoxyphenyl)iminopropanoate
CID 91899555
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
ethyl 2-(2-chlorophenyl)-2-methylsulfanylacetate
CID 12630927

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium (CID 8812554) is [(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium is CCOC(=O)[C@H](C#N)/C=N/C[C@H](c1ccccc1Cl)[NH+](C)C.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium?
The InChIKey is DZTHHANILASHTD-OVDLRJDPSA-O. The full InChI is InChI=1S/C16H20ClN3O2/c1-4-22-16(21)12(9-18)10-19-11-15(20(2)3)13-7-5-6-8-14(13)17/h5-8,10,12,15H,4,11H2,1-3H3/p+1/b19-10+/t12-,15-/m1/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium?
[(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium has a molecular weight of 322.82 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)-2-[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]ethyl]-dimethylazanium is sourced from PubChem (CID 8812554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).