ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate

C16H21NO2 — CID 526668

IUPACethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCC=CC1NC
InChIInChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3
InChIKeyPDJZPNKVLDWEKI-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.43
Rot. Bonds4

About ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate

ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 526668) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate
PubChem CID526668
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCC=CC1NC
InChIInChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3
InChIKeyPDJZPNKVLDWEKI-UHFFFAOYSA-N
XLogP2.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate 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 ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate (CID 526668) is ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1(c2ccccc2)CCC=CC1NC.
What is the InChIKey of ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is PDJZPNKVLDWEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3.
What are the key properties of ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate?
ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 526668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).