2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate

C17H30N2O4 — CID 138528715

IUPAC2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate
SMILESCCOCCOC(=O)/C(NC)=C1\C=C(NCCCOC)CCC1
InChIInChI=1S/C17H30N2O4/c1-4-22-11-12-23-17(20)16(18-2)14-7-5-8-15(13-14)19-9-6-10-21-3/h13,18-19H,4-12H2,1-3H3/b16-14+
InChIKeyOWALTEMWUZAVGY-JQIJEIRASA-N
MW326.44 g/mol
LogP1.73
Rot. Bonds11

About 2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate

2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate (PubChem CID 138528715) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate.

Molecular Properties

Compound Name2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate
PubChem CID138528715
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate
SMILESCCOCCOC(=O)/C(NC)=C1\C=C(NCCCOC)CCC1
InChIInChI=1S/C17H30N2O4/c1-4-22-11-12-23-17(20)16(18-2)14-7-5-8-15(13-14)19-9-6-10-21-3/h13,18-19H,4-12H2,1-3H3/b16-14+
InChIKeyOWALTEMWUZAVGY-JQIJEIRASA-N
XLogP1.73
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)ethyl (2E)-2-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 71235013
2-ethoxyethyl (2E)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate;molecular hydrogen
CID 144511725
2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate
CID 153391286
2-methylpropyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate
CID 163697076
3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate
CID 138528730
3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 78319863
3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 78319457
4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate
CID 146177832
cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 140655667
2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate
CID 138528748
ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate
CID 143062914
3-(4-methoxybutylamino)cyclopent-2-en-1-one
CID 104788426

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate?
The IUPAC name of 2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate (CID 138528715) is 2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate.
What is the SMILES notation for 2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate?
The canonical SMILES for 2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate is CCOCCOC(=O)/C(NC)=C1\C=C(NCCCOC)CCC1.
What is the InChIKey of 2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate?
The InChIKey is OWALTEMWUZAVGY-JQIJEIRASA-N. The full InChI is InChI=1S/C17H30N2O4/c1-4-22-11-12-23-17(20)16(18-2)14-7-5-8-15(13-14)19-9-6-10-21-3/h13,18-19H,4-12H2,1-3H3/b16-14+.
What are the key properties of 2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate?
2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate has a molecular weight of 326.44 g/mol, XLogP of 1.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate is sourced from PubChem (CID 138528715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).