propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate

C16H24N2O3 — CID 71290335

IUPACpropan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
SMILESCC(C)OC(=O)/C(C#N)=C1\C=C(NCCO)CC(C)(C)C1
InChIInChI=1S/C16H24N2O3/c1-11(2)21-15(20)14(10-17)12-7-13(18-5-6-19)9-16(3,4)8-12/h7,11,18-19H,5-6,8-9H2,1-4H3/b14-12+
InChIKeyKSLALIUEPKJZBP-WYMLVPIESA-N
MW292.38 g/mol
LogP2.04
Rot. Bonds5

About propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate

propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate (PubChem CID 71290335) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Namepropan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
PubChem CID71290335
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namepropan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
SMILESCC(C)OC(=O)/C(C#N)=C1\C=C(NCCO)CC(C)(C)C1
InChIInChI=1S/C16H24N2O3/c1-11(2)21-15(20)14(10-17)12-7-13(18-5-6-19)9-16(3,4)8-12/h7,11,18-19H,5-6,8-9H2,1-4H3/b14-12+
InChIKeyKSLALIUEPKJZBP-WYMLVPIESA-N
XLogP2.04
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 42644310
ethyl (2E)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 57596011
ethyl (2Z)-2-cyano-2-[3-[2-[[(3E)-3-(2-ethoxy-1-isocyano-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 57596031
propyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)cyclohex-2-en-1-ylidene]acetate
CID 57596045
ethyl (2Z)-2-cyano-2-[3-(diethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 58175135
methyl (2Z)-2-cyano-2-[3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 58390587
ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-(prop-2-enylamino)cyclohex-2-en-1-ylidene]acetate
CID 59185550
ethyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
CID 59289211
Ethyl 2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
CID 66586642
2-hydroxyethyl (2E)-2-amino-2-[3-(butylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 68234585
2,3-dihydroxypropyl (2Z)-2-[3-(butylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
CID 68234586

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The IUPAC name of propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate (CID 71290335) is propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate is CC(C)OC(=O)/C(C#N)=C1\C=C(NCCO)CC(C)(C)C1.
What is the InChIKey of propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
The InChIKey is KSLALIUEPKJZBP-WYMLVPIESA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)21-15(20)14(10-17)12-7-13(18-5-6-19)9-16(3,4)8-12/h7,11,18-19H,5-6,8-9H2,1-4H3/b14-12+.
What are the key properties of propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate?
propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate has a molecular weight of 292.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 71290335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).