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

C21H23N3O5 — CID 10150721

IUPAC2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)co1
InChIInChI=1S/C21H23N3O5/c1-5-13(15-9-11(2)10-29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1
InChIKeySENJTLMDCKVBAA-CYBMUJFWSA-N
MW397.43 g/mol
LogP2.90
Rot. Bonds7

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

2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (PubChem CID 10150721) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
PubChem CID10150721
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)co1
InChIInChI=1S/C21H23N3O5/c1-5-13(15-9-11(2)10-29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1
InChIKeySENJTLMDCKVBAA-CYBMUJFWSA-N
XLogP2.90
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.90
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)-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (CID 10150721) is 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(4-methylfuran-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)-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C)co1.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The InChIKey is SENJTLMDCKVBAA-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-5-13(15-9-11(2)10-29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1.
What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide has a molecular weight of 397.43 g/mol, XLogP of 2.90, 7 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)-1-(4-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is sourced from PubChem (CID 10150721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).