ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate

C18H25N3O2 — CID 134982569

IUPACethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1C(N2CCCCC2)=C1N1CCCCC1
InChIInChI=1S/C18H25N3O2/c1-2-23-18(22)14(13-19)15-16(20-9-5-3-6-10-20)17(15)21-11-7-4-8-12-21/h2-12H2,1H3
InChIKeyDWQGTOXIYJSRJX-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.57
Rot. Bonds4

About ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate

ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate (PubChem CID 134982569) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate
PubChem CID134982569
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nameethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate
SMILESCCOC(=O)C(C#N)=C1C(N2CCCCC2)=C1N1CCCCC1
InChIInChI=1S/C18H25N3O2/c1-2-23-18(22)14(13-19)15-16(20-9-5-3-6-10-20)17(15)21-11-7-4-8-12-21/h2-12H2,1H3
InChIKeyDWQGTOXIYJSRJX-UHFFFAOYSA-N
XLogP2.57
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate?
The IUPAC name of ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate (CID 134982569) is ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate is CCOC(=O)C(C#N)=C1C(N2CCCCC2)=C1N1CCCCC1.
What is the InChIKey of ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate?
The InChIKey is DWQGTOXIYJSRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-2-23-18(22)14(13-19)15-16(20-9-5-3-6-10-20)17(15)21-11-7-4-8-12-21/h2-12H2,1H3.
What are the key properties of ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate?
ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate has a molecular weight of 315.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate is sourced from PubChem (CID 134982569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).