3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide

C24H29N3O5 — CID 58418486

IUPAC3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide
SMILESCc1ccc(C(Nc2c(Nc3ccc(C)c(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C24H29N3O5/c1-12-8-10-14(19(28)16(12)23(31)27(6)7)25-17-18(21(30)20(17)29)26-22(24(3,4)5)15-11-9-13(2)32-15/h8-11,22,25-26,28H,1-7H3
InChIKeyXKFWYQSZJRVWBF-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.84
Rot. Bonds6

About 3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide

3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide (PubChem CID 58418486) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide
PubChem CID58418486
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide
SMILESCc1ccc(C(Nc2c(Nc3ccc(C)c(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C24H29N3O5/c1-12-8-10-14(19(28)16(12)23(31)27(6)7)25-17-18(21(30)20(17)29)26-22(24(3,4)5)15-11-9-13(2)32-15/h8-11,22,25-26,28H,1-7H3
InChIKeyXKFWYQSZJRVWBF-UHFFFAOYSA-N
XLogP3.84
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide?
The IUPAC name of 3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide (CID 58418486) is 3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide.
What is the SMILES notation for 3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide?
The canonical SMILES for 3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide is Cc1ccc(C(Nc2c(Nc3ccc(C)c(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)C)o1.
What is the InChIKey of 3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide?
The InChIKey is XKFWYQSZJRVWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-12-8-10-14(19(28)16(12)23(31)27(6)7)25-17-18(21(30)20(17)29)26-22(24(3,4)5)15-11-9-13(2)32-15/h8-11,22,25-26,28H,1-7H3.
What are the key properties of 3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide?
3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide has a molecular weight of 439.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide is sourced from PubChem (CID 58418486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).