3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate

C19H30N2O5 — CID 78319457

IUPAC3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
SMILESCOCCCNC1=C/C(=C(/C#N)C(=O)OCCC(COC)OC)CCC1
InChIInChI=1S/C19H30N2O5/c1-23-10-5-9-21-16-7-4-6-15(12-16)18(13-20)19(22)26-11-8-17(25-3)14-24-2/h12,17,21H,4-11,14H2,1-3H3/b18-15-
InChIKeyACZGGHNNXPSGQF-SDXDJHTJSA-N
MW366.46 g/mol
LogP2.10
Rot. Bonds12

About 3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate

3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate (PubChem CID 78319457) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Name3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
PubChem CID78319457
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Name3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
SMILESCOCCCNC1=C/C(=C(/C#N)C(=O)OCCC(COC)OC)CCC1
InChIInChI=1S/C19H30N2O5/c1-23-10-5-9-21-16-7-4-6-15(12-16)18(13-20)19(22)26-11-8-17(25-3)14-24-2/h12,17,21H,4-11,14H2,1-3H3/b18-15-
InChIKeyACZGGHNNXPSGQF-SDXDJHTJSA-N
XLogP2.10
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate with MolForge

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Related Compounds

3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 78319863
2-ethoxyethyl (2E)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate;molecular hydrogen
CID 144511725
3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate
CID 138528730
2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate
CID 138528748
4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate
CID 146177832
2-methylpropyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate
CID 163697076
2-(2-methoxyethoxy)ethyl (2E)-2-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 71235013
2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate
CID 163741916
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
3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate
CID 176876236

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of 3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate (CID 78319457) is 3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for 3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for 3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate is COCCCNC1=C/C(=C(/C#N)C(=O)OCCC(COC)OC)CCC1.
What is the InChIKey of 3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate?
The InChIKey is ACZGGHNNXPSGQF-SDXDJHTJSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-23-10-5-9-21-16-7-4-6-15(12-16)18(13-20)19(22)26-11-8-17(25-3)14-24-2/h12,17,21H,4-11,14H2,1-3H3/b18-15-.
What are the key properties of 3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate?
3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate has a molecular weight of 366.46 g/mol, XLogP of 2.10, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 78319457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).