2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate

C16H24N2O4 — CID 138528748

IUPAC2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate
SMILESCOC(C)CCNC1=C/C(=C(/C#N)C(=O)OCCO)CCC1
InChIInChI=1S/C16H24N2O4/c1-12(21-2)6-7-18-14-5-3-4-13(10-14)15(11-17)16(20)22-9-8-19/h10,12,18-19H,3-9H2,1-2H3/b15-13-
InChIKeyVBQNSNPZBSBYEK-SQFISAMPSA-N
MW308.38 g/mol
LogP1.42
Rot. Bonds8

About 2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate

2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate (PubChem CID 138528748) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Name2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate
PubChem CID138528748
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate
SMILESCOC(C)CCNC1=C/C(=C(/C#N)C(=O)OCCO)CCC1
InChIInChI=1S/C16H24N2O4/c1-12(21-2)6-7-18-14-5-3-4-13(10-14)15(11-17)16(20)22-9-8-19/h10,12,18-19H,3-9H2,1-2H3/b15-13-
InChIKeyVBQNSNPZBSBYEK-SQFISAMPSA-N
XLogP1.42
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
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'}

Analyze 2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate with MolForge

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Launch Full Analysis

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
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-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate
CID 143062914
2-methoxybutyl (2Z)-2-cyano-2-[3-[[(Z)-3-methoxyprop-1-enyl]amino]cyclohex-2-en-1-ylidene]acetate
CID 163741916
propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 71290335
2-methylpropyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate
CID 163697076
3-methylbutyl (2E)-2-[3-[3,5-bis(trifluoromethyl)phenyl]cyclohex-2-en-1-ylidene]-2-cyanoacetate
CID 176876236
2-(2-methoxyethoxy)ethyl (2E)-2-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 71235013
tert-butyl N-[(3Z)-3-(2-amino-1-cyano-2-oxoethylidene)cyclohexen-1-yl]carbamate
CID 146673861
methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
CID 27234737

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of 2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate (CID 138528748) is 2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for 2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for 2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate is COC(C)CCNC1=C/C(=C(/C#N)C(=O)OCCO)CCC1.
What is the InChIKey of 2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate?
The InChIKey is VBQNSNPZBSBYEK-SQFISAMPSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-12(21-2)6-7-18-14-5-3-4-13(10-14)15(11-17)16(20)22-9-8-19/h10,12,18-19H,3-9H2,1-2H3/b15-13-.
What are the key properties of 2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate?
2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate has a molecular weight of 308.38 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 138528748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).