2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate

C46H56N2O9 — CID 58194645

IUPAC2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate
SMILESCCN(CCCOc1ccc(C(=O)c2ccccc2)cc1)CCC(=O)OCCOCCOC(=O)CCN(CC)CCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C46H56N2O9/c1-3-47(27-11-31-54-41-21-17-39(18-22-41)45(51)37-13-7-5-8-14-37)29-25-43(49)56-35-33-53-34-36-57-44(50)26-30-48(4-2)28-12-32-55-42-23-19-40(20-24-42)46(52)38-15-9-6-10-16-38/h5-10,13-24H,3-4,11-12,25-36H2,1-2H3
InChIKeyCWUZXGQHGRVQGZ-UHFFFAOYSA-N
MW780.96 g/mol
LogP6.91
Rot. Bonds28

About 2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate

2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate (PubChem CID 58194645) has the molecular formula C46H56N2O9 and a molecular weight of 780.96 g/mol. Its IUPAC name is 2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate.

Molecular Properties

Compound Name2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate
PubChem CID58194645
Molecular FormulaC46H56N2O9
Molecular Weight780.96 g/mol
Exact Mass780.40
IUPAC Name2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate
SMILESCCN(CCCOc1ccc(C(=O)c2ccccc2)cc1)CCC(=O)OCCOCCOC(=O)CCN(CC)CCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C46H56N2O9/c1-3-47(27-11-31-54-41-21-17-39(18-22-41)45(51)37-13-7-5-8-14-37)29-25-43(49)56-35-33-53-34-36-57-44(50)26-30-48(4-2)28-12-32-55-42-23-19-40(20-24-42)46(52)38-15-9-6-10-16-38/h5-10,13-24H,3-4,11-12,25-36H2,1-2H3
InChIKeyCWUZXGQHGRVQGZ-UHFFFAOYSA-N
XLogP6.91
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.96
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone
CID 58184911
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 134197930
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylpropan-1-one
CID 155387268
2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate
CID 58194625
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
1-[4-[3-(diethylamino)propoxy]phenyl]ethanone;methane
CID 161301503
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one
CID 70452860

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate?
The IUPAC name of 2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate (CID 58194645) is 2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate.
What is the SMILES notation for 2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate?
The canonical SMILES for 2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate is CCN(CCCOc1ccc(C(=O)c2ccccc2)cc1)CCC(=O)OCCOCCOC(=O)CCN(CC)CCCOc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate?
The InChIKey is CWUZXGQHGRVQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N2O9/c1-3-47(27-11-31-54-41-21-17-39(18-22-41)45(51)37-13-7-5-8-14-37)29-25-43(49)56-35-33-53-34-36-57-44(50)26-30-48(4-2)28-12-32-55-42-23-19-40(20-24-42)46(52)38-15-9-6-10-16-38/h5-10,13-24H,3-4,11-12,25-36H2,1-2H3.
What are the key properties of 2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate?
2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate has a molecular weight of 780.96 g/mol, XLogP of 6.91, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate is sourced from PubChem (CID 58194645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).