ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate

C17H27N3O3 — CID 111465812

IUPACethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate
SMILESCCNC(=NCCc1ccc(OCC(=O)OCC)cc1)NCC
InChIInChI=1S/C17H27N3O3/c1-4-18-17(19-5-2)20-12-11-14-7-9-15(10-8-14)23-13-16(21)22-6-3/h7-10H,4-6,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyFMULVZKQMXVLIS-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.75
Rot. Bonds9

About ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate

ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate (PubChem CID 111465812) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate
PubChem CID111465812
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nameethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate
SMILESCCNC(=NCCc1ccc(OCC(=O)OCC)cc1)NCC
InChIInChI=1S/C17H27N3O3/c1-4-18-17(19-5-2)20-12-11-14-7-9-15(10-8-14)23-13-16(21)22-6-3/h7-10H,4-6,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyFMULVZKQMXVLIS-UHFFFAOYSA-N
XLogP1.75
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111942437
ethyl 7-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111171134
2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110992692
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613592
ethyl 2-[4-[2-(ethylamino)propyl]phenoxy]acetate
CID 115494998
N-cyclopropyl-2-[4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111190628
ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
CID 111197049
ethyl 4-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111230244
ethyl 2-[4-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenoxy]acetate
CID 119338388
1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110925746
ethyl 2-[4-[2-(methylamino)propyl]phenoxy]acetate
CID 113322952
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate (CID 111465812) is ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate is CCNC(=NCCc1ccc(OCC(=O)OCC)cc1)NCC.
What is the InChIKey of ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate?
The InChIKey is FMULVZKQMXVLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-4-18-17(19-5-2)20-12-11-14-7-9-15(10-8-14)23-13-16(21)22-6-3/h7-10H,4-6,11-13H2,1-3H3,(H2,18,19,20).
What are the key properties of ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate?
ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate has a molecular weight of 321.42 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-[bis(ethylamino)methylideneamino]ethyl]phenoxy]acetate is sourced from PubChem (CID 111465812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).