3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate

C22H36N2O5 — CID 138528730

IUPAC3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate
SMILESCCOCC(CCOC(=O)/C(C#CN)=C1\C=C(NCCCOC)CCC1)OCC
InChIInChI=1S/C22H36N2O5/c1-4-27-17-20(28-5-2)11-15-29-22(25)21(10-12-23)18-8-6-9-19(16-18)24-13-7-14-26-3/h16,20,24H,4-9,11,13-15,17,23H2,1-3H3/b21-18-
InChIKeyAZAOJHTUWHJFED-UZYVYHOESA-N
MW408.54 g/mol
LogP2.27
Rot. Bonds14

About 3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate

3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate (PubChem CID 138528730) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate.

Molecular Properties

Compound Name3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate
PubChem CID138528730
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Name3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate
SMILESCCOCC(CCOC(=O)/C(C#CN)=C1\C=C(NCCCOC)CCC1)OCC
InChIInChI=1S/C22H36N2O5/c1-4-27-17-20(28-5-2)11-15-29-22(25)21(10-12-23)18-8-6-9-19(16-18)24-13-7-14-26-3/h16,20,24H,4-9,11,13-15,17,23H2,1-3H3/b21-18-
InChIKeyAZAOJHTUWHJFED-UZYVYHOESA-N
XLogP2.27
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate with MolForge

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Related Compounds

3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 78319457
2-ethoxyethyl (2E)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate;molecular hydrogen
CID 144511725
3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 78319863
2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate
CID 153391286
2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate
CID 138528715
2-(2-methoxyethoxy)ethyl (2E)-2-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 71235013
2-methylpropyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate
CID 163697076
2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate
CID 138528748
cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 140655667
2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate
CID 160646077
3-(4-methoxybutylamino)cyclopent-2-en-1-one
CID 104788426
2-ethoxy-1,4-dimethoxybutane
CID 87963215

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate?
The IUPAC name of 3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate (CID 138528730) is 3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate.
What is the SMILES notation for 3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate?
The canonical SMILES for 3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate is CCOCC(CCOC(=O)/C(C#CN)=C1\C=C(NCCCOC)CCC1)OCC.
What is the InChIKey of 3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate?
The InChIKey is AZAOJHTUWHJFED-UZYVYHOESA-N. The full InChI is InChI=1S/C22H36N2O5/c1-4-27-17-20(28-5-2)11-15-29-22(25)21(10-12-23)18-8-6-9-19(16-18)24-13-7-14-26-3/h16,20,24H,4-9,11,13-15,17,23H2,1-3H3/b21-18-.
What are the key properties of 3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate?
3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate has a molecular weight of 408.54 g/mol, XLogP of 2.27, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate is sourced from PubChem (CID 138528730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).