2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate

C37H46N4O11 — CID 19760119

IUPAC2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate
SMILESCCOC(=O)CN(CC(=O)OCC)Cc1cccc(-c2cc(OCCOC(=O)c3ccccc3)cc(CN(CC(=O)OCC)CC(=O)OCC)n2)n1
InChIInChI=1S/C37H46N4O11/c1-5-47-33(42)23-40(24-34(43)48-6-2)21-28-15-12-16-31(38-28)32-20-30(51-17-18-52-37(46)27-13-10-9-11-14-27)19-29(39-32)22-41(25-35(44)49-7-3)26-36(45)50-8-4/h9-16,19-20H,5-8,17-18,21-26H2,1-4H3
InChIKeyUHAJRPSBBFBGEV-UHFFFAOYSA-N
MW722.79 g/mol
LogP3.24
Rot. Bonds22

About 2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate

2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate (PubChem CID 19760119) has the molecular formula C37H46N4O11 and a molecular weight of 722.79 g/mol. Its IUPAC name is 2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate.

Molecular Properties

Compound Name2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate
PubChem CID19760119
Molecular FormulaC37H46N4O11
Molecular Weight722.79 g/mol
Exact Mass722.32
IUPAC Name2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate
SMILESCCOC(=O)CN(CC(=O)OCC)Cc1cccc(-c2cc(OCCOC(=O)c3ccccc3)cc(CN(CC(=O)OCC)CC(=O)OCC)n2)n1
InChIInChI=1S/C37H46N4O11/c1-5-47-33(42)23-40(24-34(43)48-6-2)21-28-15-12-16-31(38-28)32-20-30(51-17-18-52-37(46)27-13-10-9-11-14-27)19-29(39-32)22-41(25-35(44)49-7-3)26-36(45)50-8-4/h9-16,19-20H,5-8,17-18,21-26H2,1-4H3
InChIKeyUHAJRPSBBFBGEV-UHFFFAOYSA-N
XLogP3.24
TPSA172.99 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.79
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate?
The IUPAC name of 2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate (CID 19760119) is 2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate.
What is the SMILES notation for 2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate?
The canonical SMILES for 2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate is CCOC(=O)CN(CC(=O)OCC)Cc1cccc(-c2cc(OCCOC(=O)c3ccccc3)cc(CN(CC(=O)OCC)CC(=O)OCC)n2)n1.
What is the InChIKey of 2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate?
The InChIKey is UHAJRPSBBFBGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O11/c1-5-47-33(42)23-40(24-34(43)48-6-2)21-28-15-12-16-31(38-28)32-20-30(51-17-18-52-37(46)27-13-10-9-11-14-27)19-29(39-32)22-41(25-35(44)49-7-3)26-36(45)50-8-4/h9-16,19-20H,5-8,17-18,21-26H2,1-4H3.
What are the key properties of 2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate?
2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate has a molecular weight of 722.79 g/mol, XLogP of 3.24, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-pyridinyl]oxy]ethyl benzoate is sourced from PubChem (CID 19760119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).