ethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate

C19H28N2O3 — CID 166462721

IUPACethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate
SMILESCCOC(=O)CNC1=CC(Nc2ccc(OC)cc2)CC(C)(C)C1
InChIInChI=1S/C19H28N2O3/c1-5-24-18(22)13-20-15-10-16(12-19(2,3)11-15)21-14-6-8-17(23-4)9-7-14/h6-10,16,20-21H,5,11-13H2,1-4H3
InChIKeyPUXPCAGTEZMONT-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.33
Rot. Bonds7

About ethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate

ethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate (PubChem CID 166462721) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate
PubChem CID166462721
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nameethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate
SMILESCCOC(=O)CNC1=CC(Nc2ccc(OC)cc2)CC(C)(C)C1
InChIInChI=1S/C19H28N2O3/c1-5-24-18(22)13-20-15-10-16(12-19(2,3)11-15)21-14-6-8-17(23-4)9-7-14/h6-10,16,20-21H,5,11-13H2,1-4H3
InChIKeyPUXPCAGTEZMONT-UHFFFAOYSA-N
XLogP3.33
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate (CID 166462721) is ethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate is CCOC(=O)CNC1=CC(Nc2ccc(OC)cc2)CC(C)(C)C1.
What is the InChIKey of ethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate?
The InChIKey is PUXPCAGTEZMONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-5-24-18(22)13-20-15-10-16(12-19(2,3)11-15)21-14-6-8-17(23-4)9-7-14/h6-10,16,20-21H,5,11-13H2,1-4H3.
What are the key properties of ethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate?
ethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate has a molecular weight of 332.44 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohexen-1-yl]amino]acetate is sourced from PubChem (CID 166462721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).