ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C22H24FN3O4 — CID 142180167

IUPACethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC.CN(C)C(=O)c1cccc(Nc2c(NCc3cccc(F)c3)c(=O)c2=O)c1O
InChIInChI=1S/C20H18FN3O4.C2H6/c1-24(2)20(28)13-7-4-8-14(17(13)25)23-16-15(18(26)19(16)27)22-10-11-5-3-6-12(21)9-11;1-2/h3-9,22-23,25H,10H2,1-2H3;1-2H3
InChIKeyRSBWNMNLYMGUKS-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.21
Rot. Bonds6

About ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142180167) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Nameethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID142180167
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Nameethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC.CN(C)C(=O)c1cccc(Nc2c(NCc3cccc(F)c3)c(=O)c2=O)c1O
InChIInChI=1S/C20H18FN3O4.C2H6/c1-24(2)20(28)13-7-4-8-14(17(13)25)23-16-15(18(26)19(16)27)22-10-11-5-3-6-12(21)9-11;1-2/h3-9,22-23,25H,10H2,1-2H3;1-2H3
InChIKeyRSBWNMNLYMGUKS-UHFFFAOYSA-N
XLogP3.21
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142180167) is ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC.CN(C)C(=O)c1cccc(Nc2c(NCc3cccc(F)c3)c(=O)c2=O)c1O.
What is the InChIKey of ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is RSBWNMNLYMGUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4.C2H6/c1-24(2)20(28)13-7-4-8-14(17(13)25)23-16-15(18(26)19(16)27)22-10-11-5-3-6-12(21)9-11;1-2/h3-9,22-23,25H,10H2,1-2H3;1-2H3.
What are the key properties of ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 413.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142180167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).