ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate

C27H36N4O3 — CID 121285938

IUPACethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\C=C(NCCNC2=C/C(=C(/C#N)C(C)=O)CC(C)(C)C2)CC(C)(C)C1
InChIInChI=1S/C27H36N4O3/c1-7-34-25(33)24(17-29)20-11-22(15-27(5,6)13-20)31-9-8-30-21-10-19(12-26(3,4)14-21)23(16-28)18(2)32/h10-11,30-31H,7-9,12-15H2,1-6H3/b23-19+,24-20+
InChIKeyACZMSHGYUIHTFA-BLVCXSLXSA-N
MW464.61 g/mol
LogP4.37
Rot. Bonds8

About ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate

ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate (PubChem CID 121285938) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
PubChem CID121285938
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Nameethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\C=C(NCCNC2=C/C(=C(/C#N)C(C)=O)CC(C)(C)C2)CC(C)(C)C1
InChIInChI=1S/C27H36N4O3/c1-7-34-25(33)24(17-29)20-11-22(15-27(5,6)13-20)31-9-8-30-21-10-19(12-26(3,4)14-21)23(16-28)18(2)32/h10-11,30-31H,7-9,12-15H2,1-6H3/b23-19+,24-20+
InChIKeyACZMSHGYUIHTFA-BLVCXSLXSA-N
XLogP4.37
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
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 ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate
CID 25259602
propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 71290335
2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
CID 25093733
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
ethyl 2-cyano-2-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 85436484
2-ethoxyethyl (2E)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate;molecular hydrogen
CID 144511725
2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
CID 58390591
ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate
CID 12910401
2-[4-(N-phenylanilino)phenoxy]ethyl (2E)-2-cyano-2-[3-[(E)-2-(dimethylamino)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 102342317
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate
CID 138528748
ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate
CID 138478802

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate (CID 121285938) is ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate is CCOC(=O)/C(C#N)=C1\C=C(NCCNC2=C/C(=C(/C#N)C(C)=O)CC(C)(C)C2)CC(C)(C)C1.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The InChIKey is ACZMSHGYUIHTFA-BLVCXSLXSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-7-34-25(33)24(17-29)20-11-22(15-27(5,6)13-20)31-9-8-30-21-10-19(12-26(3,4)14-21)23(16-28)18(2)32/h10-11,30-31H,7-9,12-15H2,1-6H3/b23-19+,24-20+.
What are the key properties of ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate has a molecular weight of 464.61 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 121285938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).