[1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium

C15H26N3O2+ — CID 8812475

IUPAC[1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium
SMILESCCOC(=O)[C@H](C#N)/C=N/CC1([NH+](C)C)CCCCC1
InChIInChI=1S/C15H25N3O2/c1-4-20-14(19)13(10-16)11-17-12-15(18(2)3)8-6-5-7-9-15/h11,13H,4-9,12H2,1-3H3/p+1/b17-11+/t13-/m1/s1
InChIKeyRFOIYKJNSSNDBL-VVBXCHJUSA-O
MW280.39 g/mol
LogP0.61
Rot. Bonds6

About [1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium

[1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium (PubChem CID 8812475) has the molecular formula C15H26N3O2+ and a molecular weight of 280.39 g/mol. Its IUPAC name is [1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium.

Molecular Properties

Compound Name[1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium
PubChem CID8812475
Molecular FormulaC15H26N3O2+
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name[1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium
SMILESCCOC(=O)[C@H](C#N)/C=N/CC1([NH+](C)C)CCCCC1
InChIInChI=1S/C15H25N3O2/c1-4-20-14(19)13(10-16)11-17-12-15(18(2)3)8-6-5-7-9-15/h11,13H,4-9,12H2,1-3H3/p+1/b17-11+/t13-/m1/s1
InChIKeyRFOIYKJNSSNDBL-VVBXCHJUSA-O
XLogP0.61
TPSA66.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (2R)-2-cyano-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methylimino]propanoate
CID 8812336
ethyl (2S)-2-cyano-3-[[1-(dimethylamino)cyclohexyl]methylimino]propanoate
CID 8812476

Frequently Asked Questions

What is the IUPAC name of [1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium?
The IUPAC name of [1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium (CID 8812475) is [1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium.
What is the SMILES notation for [1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium?
The canonical SMILES for [1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium is CCOC(=O)[C@H](C#N)/C=N/CC1([NH+](C)C)CCCCC1.
What is the InChIKey of [1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium?
The InChIKey is RFOIYKJNSSNDBL-VVBXCHJUSA-O. The full InChI is InChI=1S/C15H25N3O2/c1-4-20-14(19)13(10-16)11-17-12-15(18(2)3)8-6-5-7-9-15/h11,13H,4-9,12H2,1-3H3/p+1/b17-11+/t13-/m1/s1.
What are the key properties of [1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium?
[1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium has a molecular weight of 280.39 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[(2S)-2-cyano-3-ethoxy-3-oxopropylidene]amino]methyl]cyclohexyl]-dimethylazanium is sourced from PubChem (CID 8812475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).