ethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate

C17H27N3O3 — CID 165157662

IUPACethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCN=C(N(C)C)N(C)C)cc1
InChIInChI=1S/C17H27N3O3/c1-6-22-16(21)14-8-10-15(11-9-14)23-13-7-12-18-17(19(2)3)20(4)5/h8-11H,6-7,12-13H2,1-5H3
InChIKeyRKPHPPIQTZEWID-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.11
Rot. Bonds7

About ethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate

ethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate (PubChem CID 165157662) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate
PubChem CID165157662
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nameethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCN=C(N(C)C)N(C)C)cc1
InChIInChI=1S/C17H27N3O3/c1-6-22-16(21)14-8-10-15(11-9-14)23-13-7-12-18-17(19(2)3)20(4)5/h8-11H,6-7,12-13H2,1-5H3
InChIKeyRKPHPPIQTZEWID-UHFFFAOYSA-N
XLogP2.11
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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propyl 4-butoxybenzoate
CID 43389566

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate?
The IUPAC name of ethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate (CID 165157662) is ethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate.
What is the SMILES notation for ethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate?
The canonical SMILES for ethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate is CCOC(=O)c1ccc(OCCCN=C(N(C)C)N(C)C)cc1.
What is the InChIKey of ethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate?
The InChIKey is RKPHPPIQTZEWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-6-22-16(21)14-8-10-15(11-9-14)23-13-7-12-18-17(19(2)3)20(4)5/h8-11H,6-7,12-13H2,1-5H3.
What are the key properties of ethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate?
ethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate has a molecular weight of 321.42 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate is sourced from PubChem (CID 165157662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).