N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide

C32H50N2O4 — CID 169045315

IUPACN-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc(-c2c(O)c(=O)c2=O)c(NC(=O)C(C)(C)CC)c1
InChIInChI=1S/C32H50N2O4/c1-8-13-15-22(10-3)20-34(21-23(11-4)16-14-9-2)24-17-18-25(27-28(35)30(37)29(27)36)26(19-24)33-31(38)32(6,7)12-5/h17-19,22-23,35H,8-16,20-21H2,1-7H3,(H,33,38)
InChIKeyANSOWPANEZSLNC-UHFFFAOYSA-N
MW526.76 g/mol
LogP7.27
Rot. Bonds17

About N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide

N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide (PubChem CID 169045315) has the molecular formula C32H50N2O4 and a molecular weight of 526.76 g/mol. Its IUPAC name is N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide
PubChem CID169045315
Molecular FormulaC32H50N2O4
Molecular Weight526.76 g/mol
Exact Mass526.38
IUPAC NameN-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc(-c2c(O)c(=O)c2=O)c(NC(=O)C(C)(C)CC)c1
InChIInChI=1S/C32H50N2O4/c1-8-13-15-22(10-3)20-34(21-23(11-4)16-14-9-2)24-17-18-25(27-28(35)30(37)29(27)36)26(19-24)33-31(38)32(6,7)12-5/h17-19,22-23,35H,8-16,20-21H2,1-7H3,(H,33,38)
InChIKeyANSOWPANEZSLNC-UHFFFAOYSA-N
XLogP7.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[bis(2-ethylhexyl)amino]-2-(2,2-dimethylbutanoylamino)phenyl]-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2,2-dimethylbutanoylamino)cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
CID 169045390
3,5-dichloro-N,N-bis(2-ethylhexyl)-2-hydroxybenzamide
CID 166025778
N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide
CID 157159004
[4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate
CID 139908339
N-[5-(diethylamino)-2-methylphenyl]-2-ethylhexanamide
CID 146667862
N-[5-[bis(3-cyclopentylpropyl)amino]-2-[(3E)-3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
CID 154595540
4-[ethyl(2-ethylhexyl)amino]benzaldehyde
CID 87492667
4-ethoxy-N,N-bis(2-ethylhexyl)aniline
CID 59373143
2-[4-[bis(2-ethylhexyl)amino]phenyl]-4-[4-[4-ethyl-2-(2-ethylhexyl)octylidene]cyclohexa-2,5-dien-1-ylidene]-3-hydroxycyclobut-2-en-1-one
CID 146539646
N-[5-[bis(3-cyclopentyl-3-oxopropyl)amino]-2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]-2,2-dimethylbutanamide
CID 162284395
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-ethylhexyl)acetamide
CID 133163859
2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile
CID 118218110

Frequently Asked Questions

What is the IUPAC name of N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide (CID 169045315) is N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide is CCCCC(CC)CN(CC(CC)CCCC)c1ccc(-c2c(O)c(=O)c2=O)c(NC(=O)C(C)(C)CC)c1.
What is the InChIKey of N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide?
The InChIKey is ANSOWPANEZSLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O4/c1-8-13-15-22(10-3)20-34(21-23(11-4)16-14-9-2)24-17-18-25(27-28(35)30(37)29(27)36)26(19-24)33-31(38)32(6,7)12-5/h17-19,22-23,35H,8-16,20-21H2,1-7H3,(H,33,38).
What are the key properties of N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide?
N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide has a molecular weight of 526.76 g/mol, XLogP of 7.27, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[bis(2-ethylhexyl)amino]-2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 169045315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).