2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate

C18H26N2O4 — CID 163741916

IUPAC2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate
SMILESCCC(COC(=O)/C(C#N)=C1\C=C(N/C=C\COC)CCC1)OC
InChIInChI=1S/C18H26N2O4/c1-4-16(23-3)13-24-18(21)17(12-19)14-7-5-8-15(11-14)20-9-6-10-22-2/h6,9,11,16,20H,4-5,7-8,10,13H2,1-3H3/b9-6-,17-14-
InChIKeyLIMVXVRXPQEURK-CZJSLKNWSA-N
MW334.42 g/mol
LogP2.59
Rot. Bonds9

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

2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate (PubChem CID 163741916) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Name2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate
PubChem CID163741916
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate
SMILESCCC(COC(=O)/C(C#N)=C1\C=C(N/C=C\COC)CCC1)OC
InChIInChI=1S/C18H26N2O4/c1-4-16(23-3)13-24-18(21)17(12-19)14-7-5-8-15(11-14)20-9-6-10-22-2/h6,9,11,16,20H,4-5,7-8,10,13H2,1-3H3/b9-6-,17-14-
InChIKeyLIMVXVRXPQEURK-CZJSLKNWSA-N
XLogP2.59
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of 2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate (CID 163741916) is 2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for 2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for 2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate is CCC(COC(=O)/C(C#N)=C1\C=C(N/C=C\COC)CCC1)OC.
What is the InChIKey of 2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate?
The InChIKey is LIMVXVRXPQEURK-CZJSLKNWSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-16(23-3)13-24-18(21)17(12-19)14-7-5-8-15(11-14)20-9-6-10-22-2/h6,9,11,16,20H,4-5,7-8,10,13H2,1-3H3/b9-6-,17-14-.
What are the key properties of 2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate?
2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate has a molecular weight of 334.42 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 163741916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).