methyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate

C18H20N2O3 — CID 2092901

IUPACmethyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C18H20N2O3/c1-23-18(22)14-9-7-13(8-10-14)11-15(12-19)17(21)20-16-5-3-2-4-6-16/h7-11,16H,2-6H2,1H3,(H,20,21)/b15-11+
InChIKeyNEQCKIKRSMBOCM-RVDMUPIBSA-N
MW312.37 g/mol
LogP2.83
Rot. Bonds4

About methyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate (PubChem CID 2092901) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate
PubChem CID2092901
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C18H20N2O3/c1-23-18(22)14-9-7-13(8-10-14)11-15(12-19)17(21)20-16-5-3-2-4-6-16/h7-11,16H,2-6H2,1H3,(H,20,21)/b15-11+
InChIKeyNEQCKIKRSMBOCM-RVDMUPIBSA-N
XLogP2.83
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate (CID 2092901) is methyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of methyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is NEQCKIKRSMBOCM-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-23-18(22)14-9-7-13(8-10-14)11-15(12-19)17(21)20-16-5-3-2-4-6-16/h7-11,16H,2-6H2,1H3,(H,20,21)/b15-11+.
What are the key properties of methyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 312.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 2092901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).