2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate

C19H33NO4 — CID 153391286

IUPAC2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate
SMILESCCCCOCCOC(=O)/C(C)=C1\C=C(NCCCOC)CCC1
InChIInChI=1S/C19H33NO4/c1-4-5-12-23-13-14-24-19(21)16(2)17-8-6-9-18(15-17)20-10-7-11-22-3/h15,20H,4-14H2,1-3H3/b17-16-
InChIKeyPUSYUSNCEOVWTK-MSUUIHNZSA-N
MW339.48 g/mol
LogP3.36
Rot. Bonds12

About 2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate

2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate (PubChem CID 153391286) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate.

Molecular Properties

Compound Name2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate
PubChem CID153391286
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Name2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate
SMILESCCCCOCCOC(=O)/C(C)=C1\C=C(NCCCOC)CCC1
InChIInChI=1S/C19H33NO4/c1-4-5-12-23-13-14-24-19(21)16(2)17-8-6-9-18(15-17)20-10-7-11-22-3/h15,20H,4-14H2,1-3H3/b17-16-
InChIKeyPUSYUSNCEOVWTK-MSUUIHNZSA-N
XLogP3.36
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate
CID 138528715
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
3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 78319863
3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 78319457
1-(2-butoxyethoxy)butane;2-methoxyethyl acetate
CID 90456855
bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781
4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate
CID 146177832
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

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate?
The IUPAC name of 2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate (CID 153391286) is 2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate.
What is the SMILES notation for 2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate?
The canonical SMILES for 2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate is CCCCOCCOC(=O)/C(C)=C1\C=C(NCCCOC)CCC1.
What is the InChIKey of 2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate?
The InChIKey is PUSYUSNCEOVWTK-MSUUIHNZSA-N. The full InChI is InChI=1S/C19H33NO4/c1-4-5-12-23-13-14-24-19(21)16(2)17-8-6-9-18(15-17)20-10-7-11-22-3/h15,20H,4-14H2,1-3H3/b17-16-.
What are the key properties of 2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate?
2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate has a molecular weight of 339.48 g/mol, XLogP of 3.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate is sourced from PubChem (CID 153391286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).