3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C24H27N3O5 — CID 58736015

IUPAC3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1ccc(C(Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CCCC2)o1
InChIInChI=1S/C24H27N3O5/c1-13-11-12-17(32-13)18(14-7-4-5-8-14)26-20-19(22(29)23(20)30)25-16-10-6-9-15(21(16)28)24(31)27(2)3/h6,9-12,14,18,25-26,28H,4-5,7-8H2,1-3H3
InChIKeyCARRQGAZAGIFEM-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.68
Rot. Bonds7

About 3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 58736015) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID58736015
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1ccc(C(Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CCCC2)o1
InChIInChI=1S/C24H27N3O5/c1-13-11-12-17(32-13)18(14-7-4-5-8-14)26-20-19(22(29)23(20)30)25-16-10-6-9-15(21(16)28)24(31)27(2)3/h6,9-12,14,18,25-26,28H,4-5,7-8H2,1-3H3
InChIKeyCARRQGAZAGIFEM-UHFFFAOYSA-N
XLogP3.68
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.68
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-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 58736015) is 3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is Cc1ccc(C(Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CCCC2)o1.
What is the InChIKey of 3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is CARRQGAZAGIFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-13-11-12-17(32-13)18(14-7-4-5-8-14)26-20-19(22(29)23(20)30)25-16-10-6-9-15(21(16)28)24(31)27(2)3/h6,9-12,14,18,25-26,28H,4-5,7-8H2,1-3H3.
What are the key properties of 3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 437.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 58736015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).