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

C23H27N3O5 — CID 154540090

IUPAC3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCc1coc([C@@H](CC)N(C)c2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIInChI=1S/C23H27N3O5/c1-6-13-11-17(31-12-13)16(7-2)26(5)19-18(21(28)22(19)29)24-15-10-8-9-14(20(15)27)23(30)25(3)4/h8-12,16,24,27H,6-7H2,1-5H3/t16-/m1/s1
InChIKeyDOGFHWZRKIHCNP-MRXNPFEDSA-N
MW425.49 g/mol
LogP3.18
Rot. Bonds8

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

3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 154540090) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID154540090
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCc1coc([C@@H](CC)N(C)c2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1
InChIInChI=1S/C23H27N3O5/c1-6-13-11-17(31-12-13)16(7-2)26(5)19-18(21(28)22(19)29)24-15-10-8-9-14(20(15)27)23(30)25(3)4/h8-12,16,24,27H,6-7H2,1-5H3/t16-/m1/s1
InChIKeyDOGFHWZRKIHCNP-MRXNPFEDSA-N
XLogP3.18
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
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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Related Compounds

3-[[2-[[(1S)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736186
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide
CID 142180198
3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142856720
2-hydroxy-3-[[2-[1-(3-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 10159324
2-hydroxy-N,N-dimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10269833
3-[[2-[[(1S)-1-(4-bromofuran-2-yl)-2,2,2-trifluoroethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736403
3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane
CID 142180289
2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10410044
3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736368
3-[[2-(2-ethylbut-3-ynylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856826

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 154540090) is 3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CCc1coc([C@@H](CC)N(C)c2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1.
What is the InChIKey of 3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is DOGFHWZRKIHCNP-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-6-13-11-17(31-12-13)16(7-2)26(5)19-18(21(28)22(19)29)24-15-10-8-9-14(20(15)27)23(30)25(3)4/h8-12,16,24,27H,6-7H2,1-5H3/t16-/m1/s1.
What are the key properties of 3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 425.49 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(1R)-1-(4-ethylfuran-2-yl)propyl]-methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 154540090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).