2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate

C42H48N2O6 — CID 58194625

IUPAC2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate
SMILESCCN(CCCCCCN(CC)CCOC(=O)c1ccc(C(=O)c2ccccc2)cc1)CCOC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C42H48N2O6/c1-3-43(29-31-49-41(47)37-23-19-35(20-24-37)39(45)33-15-9-7-10-16-33)27-13-5-6-14-28-44(4-2)30-32-50-42(48)38-25-21-36(22-26-38)40(46)34-17-11-8-12-18-34/h7-12,15-26H,3-6,13-14,27-32H2,1-2H3
InChIKeySWSGCHSIHNASGX-UHFFFAOYSA-N
MW676.85 g/mol
LogP7.37
Rot. Bonds21

About 2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate

2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate (PubChem CID 58194625) has the molecular formula C42H48N2O6 and a molecular weight of 676.85 g/mol. Its IUPAC name is 2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate.

Molecular Properties

Compound Name2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate
PubChem CID58194625
Molecular FormulaC42H48N2O6
Molecular Weight676.85 g/mol
Exact Mass676.35
IUPAC Name2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate
SMILESCCN(CCCCCCN(CC)CCOC(=O)c1ccc(C(=O)c2ccccc2)cc1)CCOC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C42H48N2O6/c1-3-43(29-31-49-41(47)37-23-19-35(20-24-37)39(45)33-15-9-7-10-16-33)27-13-5-6-14-28-44(4-2)30-32-50-42(48)38-25-21-36(22-26-38)40(46)34-17-11-8-12-18-34/h7-12,15-26H,3-6,13-14,27-32H2,1-2H3
InChIKeySWSGCHSIHNASGX-UHFFFAOYSA-N
XLogP7.37
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[3-[ethyl(tridecyl)amino]propyl] benzene-1,4-dicarboxylate
CID 139953595
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone
CID 58184911
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
CID 24835252
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
4-(diethylamino)butyl 4-aminobenzoate;hydrochloride
CID 131875080
[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
CID 43833393
bis[4-[ethyl(pentadecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953113
bis[4-[ethyl(tetradecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953663
bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953212
bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953324

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate?
The IUPAC name of 2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate (CID 58194625) is 2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate.
What is the SMILES notation for 2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate?
The canonical SMILES for 2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate is CCN(CCCCCCN(CC)CCOC(=O)c1ccc(C(=O)c2ccccc2)cc1)CCOC(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate?
The InChIKey is SWSGCHSIHNASGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O6/c1-3-43(29-31-49-41(47)37-23-19-35(20-24-37)39(45)33-15-9-7-10-16-33)27-13-5-6-14-28-44(4-2)30-32-50-42(48)38-25-21-36(22-26-38)40(46)34-17-11-8-12-18-34/h7-12,15-26H,3-6,13-14,27-32H2,1-2H3.
What are the key properties of 2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate?
2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate has a molecular weight of 676.85 g/mol, XLogP of 7.37, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate is sourced from PubChem (CID 58194625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).