ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate

C26H34N4O3 — CID 143062914

IUPACethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\C=C(NCCCCCCNC2=C/C(=C(/C#N)C=O)CCC2)CCC1
InChIInChI=1S/C26H34N4O3/c1-2-33-26(32)25(18-28)21-10-8-12-24(16-21)30-14-6-4-3-5-13-29-23-11-7-9-20(15-23)22(17-27)19-31/h15-16,19,29-30H,2-14H2,1H3/b22-20-,25-21-
InChIKeyZBSKPQZRXJVTNT-JHHLSCDESA-N
MW450.58 g/mol
LogP4.26
Rot. Bonds12

About ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate

ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate (PubChem CID 143062914) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate
PubChem CID143062914
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Nameethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\C=C(NCCCCCCNC2=C/C(=C(/C#N)C=O)CCC2)CCC1
InChIInChI=1S/C26H34N4O3/c1-2-33-26(32)25(18-28)21-10-8-12-24(16-21)30-14-6-4-3-5-13-29-23-11-7-9-20(15-23)22(17-27)19-31/h15-16,19,29-30H,2-14H2,1H3/b22-20-,25-21-
InChIKeyZBSKPQZRXJVTNT-JHHLSCDESA-N
XLogP4.26
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-ethoxyethyl (2E)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate;molecular hydrogen
CID 144511725
3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 78319863
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-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 138528734
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
ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate
CID 25259602
2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate
CID 163741916
methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
CID 27234737
5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate
CID 174349764
tert-butyl N-[(3Z)-3-(2-amino-1-cyano-2-oxoethylidene)cyclohexen-1-yl]carbamate
CID 146673861
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 ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of 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) is ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate is CCOC(=O)/C(C#N)=C1\C=C(NCCCCCCNC2=C/C(=C(/C#N)C=O)CCC2)CCC1.
What is the InChIKey of ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate?
The InChIKey is ZBSKPQZRXJVTNT-JHHLSCDESA-N. The full InChI is InChI=1S/C26H34N4O3/c1-2-33-26(32)25(18-28)21-10-8-12-24(16-21)30-14-6-4-3-5-13-29-23-11-7-9-20(15-23)22(17-27)19-31/h15-16,19,29-30H,2-14H2,1H3/b22-20-,25-21-.
What are the key properties of ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate?
ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate has a molecular weight of 450.58 g/mol, XLogP of 4.26, 12 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-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 143062914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).