3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate

C18H28N2O4 — CID 78319863

IUPAC3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
SMILESCOCCCNC1=C/C(=C(/C#N)C(=O)OCCC(C)OC)CCC1
InChIInChI=1S/C18H28N2O4/c1-14(23-3)8-11-24-18(21)17(13-19)15-6-4-7-16(12-15)20-9-5-10-22-2/h12,14,20H,4-11H2,1-3H3/b17-15-
InChIKeyGCWGDFURCWAFBM-ICFOKQHNSA-N
MW336.43 g/mol
LogP2.47
Rot. Bonds10

About 3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate

3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate (PubChem CID 78319863) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Name3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
PubChem CID78319863
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
SMILESCOCCCNC1=C/C(=C(/C#N)C(=O)OCCC(C)OC)CCC1
InChIInChI=1S/C18H28N2O4/c1-14(23-3)8-11-24-18(21)17(13-19)15-6-4-7-16(12-15)20-9-5-10-22-2/h12,14,20H,4-11H2,1-3H3/b17-15-
InChIKeyGCWGDFURCWAFBM-ICFOKQHNSA-N
XLogP2.47
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate
CID 138528748
2-ethoxyethyl (2E)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate;molecular hydrogen
CID 144511725
4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate
CID 146177832
3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate
CID 138528730
2-methylpropyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate
CID 163697076
ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate
CID 143062914
2-(2-methoxyethoxy)ethyl (2E)-2-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 71235013
2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 138528734
cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 140655667
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

Frequently Asked Questions

What is the IUPAC name of 3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of 3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate (CID 78319863) is 3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for 3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for 3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate is COCCCNC1=C/C(=C(/C#N)C(=O)OCCC(C)OC)CCC1.
What is the InChIKey of 3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate?
The InChIKey is GCWGDFURCWAFBM-ICFOKQHNSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-14(23-3)8-11-24-18(21)17(13-19)15-6-4-7-16(12-15)20-9-5-10-22-2/h12,14,20H,4-11H2,1-3H3/b17-15-.
What are the key properties of 3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate?
3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate has a molecular weight of 336.43 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 78319863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).