bis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate

C22H42N4O6 — CID 57320771

IUPACbis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate
SMILESCCN(CC)CCNC(=O)CCCOC(=O)C(=O)OCCCC(=O)NCCN(CC)CC
InChIInChI=1S/C22H42N4O6/c1-5-25(6-2)15-13-23-19(27)11-9-17-31-21(29)22(30)32-18-10-12-20(28)24-14-16-26(7-3)8-4/h5-18H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyQBDSMVIDFBENQY-UHFFFAOYSA-N
MW458.60 g/mol
LogP0.55
Rot. Bonds18

About bis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate

bis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate (PubChem CID 57320771) has the molecular formula C22H42N4O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is bis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate.

Molecular Properties

Compound Namebis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate
PubChem CID57320771
Molecular FormulaC22H42N4O6
Molecular Weight458.60 g/mol
Exact Mass458.31
IUPAC Namebis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate
SMILESCCN(CC)CCNC(=O)CCCOC(=O)C(=O)OCCCC(=O)NCCN(CC)CC
InChIInChI=1S/C22H42N4O6/c1-5-25(6-2)15-13-23-19(27)11-9-17-31-21(29)22(30)32-18-10-12-20(28)24-14-16-26(7-3)8-4/h5-18H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyQBDSMVIDFBENQY-UHFFFAOYSA-N
XLogP0.55
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(diethylamino)ethyl]butanamide
CID 16784552
N-[2-(diethylamino)ethyl]-4-(propan-2-ylamino)butanamide
CID 60849509
N-[2-(diethylamino)ethyl]-16-methylheptadecanamide
CID 87505331
2-(carbamoylamino)-N-[2-(diethylamino)ethyl]acetamide
CID 127518867
N-[2-(diethylamino)ethyl]-4-(3-methylphenoxy)butanamide
CID 78782902
N-[2-(diethylamino)ethyl]-4,4-dimethylpentanamide
CID 59170011
ethyl 4-[3-(diethylamino)propylamino]-4-oxobutanoate
CID 60638277
3-[bis[3-[bis[6-(diethylamino)-3-oxohexyl]amino]propyl]amino]-N-[2-(diethylamino)ethyl]propanamide
CID 165064161
N-[2-[2-aminoethyl-[2-(hexanoylamino)ethyl]amino]ethyl]hexanamide
CID 53387315
N-[3-(diethylamino)propyl]-4-oxobutanamide
CID 87316109
ethyl 4-[2-[ethyl(propyl)amino]ethylamino]-4-oxobutanoate
CID 113247689
4-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]butanamide
CID 112759806

Frequently Asked Questions

What is the IUPAC name of bis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate?
The IUPAC name of bis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate (CID 57320771) is bis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate.
What is the SMILES notation for bis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate?
The canonical SMILES for bis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate is CCN(CC)CCNC(=O)CCCOC(=O)C(=O)OCCCC(=O)NCCN(CC)CC.
What is the InChIKey of bis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate?
The InChIKey is QBDSMVIDFBENQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O6/c1-5-25(6-2)15-13-23-19(27)11-9-17-31-21(29)22(30)32-18-10-12-20(28)24-14-16-26(7-3)8-4/h5-18H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of bis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate?
bis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate has a molecular weight of 458.60 g/mol, XLogP of 0.55, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-(diethylamino)ethylamino]-4-oxobutyl] oxalate is sourced from PubChem (CID 57320771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).