2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

C24H29N3O5 — CID 10252630

IUPAC2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
SMILESCC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)c1
InChIInChI=1S/C24H29N3O5/c1-12(2)14-10-17(32-11-14)18(13(3)4)26-20-19(22(29)23(20)30)25-16-9-7-8-15(21(16)28)24(31)27(5)6/h7-13,18,25-26,28H,1-6H3/t18-/m1/s1
InChIKeyUYLPYMZAFWHRJL-GOSISDBHSA-N
MW439.51 g/mol
LogP3.96
Rot. Bonds8

About 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (PubChem CID 10252630) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
PubChem CID10252630
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
SMILESCC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)c1
InChIInChI=1S/C24H29N3O5/c1-12(2)14-10-17(32-11-14)18(13(3)4)26-20-19(22(29)23(20)30)25-16-9-7-8-15(21(16)28)24(31)27(5)6/h7-13,18,25-26,28H,1-6H3/t18-/m1/s1
InChIKeyUYLPYMZAFWHRJL-GOSISDBHSA-N
XLogP3.96
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.96
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 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (CID 10252630) is 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.
What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)c1.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The InChIKey is UYLPYMZAFWHRJL-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-12(2)14-10-17(32-11-14)18(13(3)4)26-20-19(22(29)23(20)30)25-16-9-7-8-15(21(16)28)24(31)27(5)6/h7-13,18,25-26,28H,1-6H3/t18-/m1/s1.
What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide has a molecular weight of 439.51 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is sourced from PubChem (CID 10252630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).