(4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate

C17H21NO3 — CID 67412742

IUPAC(4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate
SMILESCCOC1(N)C=CC(OC(C)=O)C(=Cc2ccccc2)C1
InChIInChI=1S/C17H21NO3/c1-3-20-17(18)10-9-16(21-13(2)19)15(12-17)11-14-7-5-4-6-8-14/h4-11,16H,3,12,18H2,1-2H3
InChIKeyCXYHXHQHJBIDHF-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.65
Rot. Bonds4

About (4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate

(4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate (PubChem CID 67412742) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate
PubChem CID67412742
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate
SMILESCCOC1(N)C=CC(OC(C)=O)C(=Cc2ccccc2)C1
InChIInChI=1S/C17H21NO3/c1-3-20-17(18)10-9-16(21-13(2)19)15(12-17)11-14-7-5-4-6-8-14/h4-11,16H,3,12,18H2,1-2H3
InChIKeyCXYHXHQHJBIDHF-UHFFFAOYSA-N
XLogP2.65
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate?
The IUPAC name of (4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate (CID 67412742) is (4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate?
The canonical SMILES for (4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate is CCOC1(N)C=CC(OC(C)=O)C(=Cc2ccccc2)C1.
What is the InChIKey of (4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate?
The InChIKey is CXYHXHQHJBIDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-20-17(18)10-9-16(21-13(2)19)15(12-17)11-14-7-5-4-6-8-14/h4-11,16H,3,12,18H2,1-2H3.
What are the key properties of (4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate?
(4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate has a molecular weight of 287.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-benzylidene-4-ethoxycyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 67412742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).