2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate

C19H31N3O4 — CID 58027721

IUPAC2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate
SMILESCN(C)CCN(C)CCC(=O)OCCOC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H31N3O4/c1-20(2)12-13-22(5)11-10-18(23)25-14-15-26-19(24)16-6-8-17(9-7-16)21(3)4/h6-9H,10-15H2,1-5H3
InChIKeyAQVYYSNCQWNERU-UHFFFAOYSA-N
MW365.47 g/mol
LogP1.34
Rot. Bonds11

About 2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate

2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate (PubChem CID 58027721) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate
PubChem CID58027721
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate
SMILESCN(C)CCN(C)CCC(=O)OCCOC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H31N3O4/c1-20(2)12-13-22(5)11-10-18(23)25-14-15-26-19(24)16-6-8-17(9-7-16)21(3)4/h6-9H,10-15H2,1-5H3
InChIKeyAQVYYSNCQWNERU-UHFFFAOYSA-N
XLogP1.34
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 4-(dimethylamino)benzoate
CID 174814731
2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate
CID 54098147
CID 70858409
CID 70858409
2-(2-methylprop-1-enoxy)ethyl 4-(dimethylamino)benzoate
CID 152620766
2-but-2-enoyloxyethyl 4-(dimethylamino)benzoate
CID 141413988
2-(ethylamino)ethyl 4-(dimethylamino)benzoate
CID 71098016
2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate
CID 155017111
2-(dimethylamino)ethyl 4-[butyl(methyl)amino]benzoate
CID 134843847
2-piperidin-1-ylethyl 4-(dimethylamino)benzoate
CID 58027720
nitrous acid;octyl 4-(dimethylamino)benzoate
CID 174402955
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate?
The IUPAC name of 2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate (CID 58027721) is 2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate is CN(C)CCN(C)CCC(=O)OCCOC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate?
The InChIKey is AQVYYSNCQWNERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-20(2)12-13-22(5)11-10-18(23)25-14-15-26-19(24)16-6-8-17(9-7-16)21(3)4/h6-9H,10-15H2,1-5H3.
What are the key properties of 2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate?
2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate has a molecular weight of 365.47 g/mol, XLogP of 1.34, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxy]ethyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 58027721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).