3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C22H22FN3O4 — CID 10201676

IUPAC3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccc(F)c1
InChIInChI=1S/C22H22FN3O4/c1-4-15(12-7-5-8-13(23)11-12)24-17-18(21(29)20(17)28)25-16-10-6-9-14(19(16)27)22(30)26(2)3/h5-11,15,24-25,27H,4H2,1-3H3/t15-/m1/s1
InChIKeyDRBFDAYBUUMUHY-OAHLLOKOSA-N
MW411.43 g/mol
LogP3.14
Rot. Bonds7

About 3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 10201676) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID10201676
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccc(F)c1
InChIInChI=1S/C22H22FN3O4/c1-4-15(12-7-5-8-13(23)11-12)24-17-18(21(29)20(17)28)25-16-10-6-9-14(19(16)27)22(30)26(2)3/h5-11,15,24-25,27H,4H2,1-3H3/t15-/m1/s1
InChIKeyDRBFDAYBUUMUHY-OAHLLOKOSA-N
XLogP3.14
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Navarixin Anhydrous
CID 9865554
3-(2-(2,2-diethylhydrazinyl)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44626319
(R)-3-(3,4-dioxo-2-(1-phenylpropylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10200589
(R)-3-(2-(1-(3-fluoro-5-methylphenyl)-2-methylpropylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44447966
3-(3,4-dioxo-2-(phenylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 9928389
2-hydroxy-3-(2-(isopropylamino)-3,4-dioxocyclobut-1-enylamino)-N,N-dimethylbenzamide
CID 9966717
3-(3,4-dioxo-2-(pentan-3-ylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 9968028
(R)-3-(2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)phenylamino)-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 10112905
(S)-3-(2-(2,2-difluoro-1-(5-methylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10127252
5-chloro-3-(3,4-dioxo-2-(phenylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10134701
(R)-3-(2-hydroxy-3-(pyrrolidine-1-carbonyl)phenylamino)-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 10136860
(R)-3-(3,4-dioxo-2-(1-phenylpropylamino)cyclobut-1-enylamino)-2-hydroxybenzamide
CID 10155713

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 10201676) is 3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccc(F)c1.
What is the InChIKey of 3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is DRBFDAYBUUMUHY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-4-15(12-7-5-8-13(23)11-12)24-17-18(21(29)20(17)28)25-16-10-6-9-14(19(16)27)22(30)26(2)3/h5-11,15,24-25,27H,4H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 411.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 10201676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).