[2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate

C26H44N2O3 — CID 11464640

IUPAC[2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate
SMILESCCCCN(CCCC)CCNC(=O)CCC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C26H44N2O3/c1-7-9-17-28(18-10-8-2)19-16-27-24(29)14-15-25(30)31-26-22(20(3)4)12-11-13-23(26)21(5)6/h11-13,20-21H,7-10,14-19H2,1-6H3,(H,27,29)
InChIKeyKZPVJEICWROJRE-UHFFFAOYSA-N
MW432.65 g/mol
LogP5.64
Rot. Bonds15

About [2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate

[2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate (PubChem CID 11464640) has the molecular formula C26H44N2O3 and a molecular weight of 432.65 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate
PubChem CID11464640
Molecular FormulaC26H44N2O3
Molecular Weight432.65 g/mol
Exact Mass432.34
IUPAC Name[2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate
SMILESCCCCN(CCCC)CCNC(=O)CCC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C26H44N2O3/c1-7-9-17-28(18-10-8-2)19-16-27-24(29)14-15-25(30)31-26-22(20(3)4)12-11-13-23(26)21(5)6/h11-13,20-21H,7-10,14-19H2,1-6H3,(H,27,29)
InChIKeyKZPVJEICWROJRE-UHFFFAOYSA-N
XLogP5.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate with MolForge

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Related Compounds

2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride
CID 158175245
[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate
CID 58914428
2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid
CID 71533847
4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine
CID 159364934
N-[2-[N-acetyl-2,6-di(propan-2-yl)anilino]ethyl]pentanamide
CID 113063100
[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68534032
N-[2-(dibutylamino)ethyl]dodecanamide
CID 23372327
[2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate
CID 57073198
1-N,3-N-bis[2-(dibutylamino)ethyl]benzene-1,3-dicarboxamide
CID 139956379
N'-[4-(dibutylamino)butyl]-N-dodecylbutanediamide
CID 146463199
N-[2-[2-(butanoylamino)ethyl-propylamino]ethyl]pentanamide
CID 156706251
[2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate
CID 10766697

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate (CID 11464640) is [2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate is CCCCN(CCCC)CCNC(=O)CCC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate?
The InChIKey is KZPVJEICWROJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O3/c1-7-9-17-28(18-10-8-2)19-16-27-24(29)14-15-25(30)31-26-22(20(3)4)12-11-13-23(26)21(5)6/h11-13,20-21H,7-10,14-19H2,1-6H3,(H,27,29).
What are the key properties of [2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate?
[2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate has a molecular weight of 432.65 g/mol, XLogP of 5.64, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 11464640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).