3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C23H21F2N3O6 — CID 58736368

IUPAC3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H21F2N3O6/c1-4-13(11-8-9-15-16(10-11)34-23(24,25)33-15)26-17-18(21(31)20(17)30)27-14-7-5-6-12(19(14)29)22(32)28(2)3/h5-10,13,26-27,29H,4H2,1-3H3
InChIKeyGIFDYNWZOGYCRJ-UHFFFAOYSA-N
MW473.43 g/mol
LogP3.32
Rot. Bonds7

About 3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 58736368) has the molecular formula C23H21F2N3O6 and a molecular weight of 473.43 g/mol. Its IUPAC name is 3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID58736368
Molecular FormulaC23H21F2N3O6
Molecular Weight473.43 g/mol
Exact Mass473.14
IUPAC Name3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C23H21F2N3O6/c1-4-13(11-8-9-15-16(10-11)34-23(24,25)33-15)26-17-18(21(31)20(17)30)27-14-7-5-6-12(19(14)29)22(32)28(2)3/h5-10,13,26-27,29H,4H2,1-3H3
InChIKeyGIFDYNWZOGYCRJ-UHFFFAOYSA-N
XLogP3.32
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(S)-3-(2-(2,2-difluoro-1-(5-methylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10127252
(S)-3-(3,4-dioxo-2-(2,2,2-trifluoro-1-(5-methylfuran-2-yl)ethylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10238257
(R)-3-(2-(1-(benzo[d][1,3]dioxol-5-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 16098480
(S)-3-(2-(1-(benzo[d][1,3]dioxol-5-yl)-2,2,2-trifluoroethylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44157035
3-(3,4-dioxo-2-(1-(5-(trifluoromethyl)furan-2-yl)propylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44446568
3-(2-(1-(5-(difluoromethyl)furan-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44446569
3-(3,4-dioxo-2-(1-(5-(2-(trifluoromethyl)phenyl)furan-2-yl)propylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44446578
3-(3,4-dioxo-2-(1-(5-(3-(trifluoromethyl)phenyl)furan-2-yl)propylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44446583
(S)-3-(2-(2,2-difluoro-1-(5-methylfuran-2-yl)butylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44565049
(S)-3-(3,4-dioxo-2-(2,2,3,3,3-pentafluoro-1-(5-methylfuran-2-yl)propylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44565052
(R)-3-(2-(1-(3-fluoro-4-methoxyphenyl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44447951
(R)-3-(2-(1-(3-fluoro-4-methoxyphenyl)-2-methylpropylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44447952

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 58736368) is 3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is GIFDYNWZOGYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O6/c1-4-13(11-8-9-15-16(10-11)34-23(24,25)33-15)26-17-18(21(31)20(17)30)27-14-7-5-6-12(19(14)29)22(32)28(2)3/h5-10,13,26-27,29H,4H2,1-3H3.
What are the key properties of 3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 473.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 58736368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).