3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C22H25N3O5 — CID 142810246

IUPAC3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC(C)C1C=COC(CNc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)=C1
InChIInChI=1S/C22H25N3O5/c1-12(2)13-8-9-30-14(10-13)11-23-17-18(21(28)20(17)27)24-16-7-5-6-15(19(16)26)22(29)25(3)4/h5-10,12-13,23-24,26H,11H2,1-4H3
InChIKeyDLVRKDSHNPWDFD-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.55
Rot. Bonds7

About 3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142810246) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID142810246
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC(C)C1C=COC(CNc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)=C1
InChIInChI=1S/C22H25N3O5/c1-12(2)13-8-9-30-14(10-13)11-23-17-18(21(28)20(17)27)24-16-7-5-6-15(19(16)26)22(29)25(3)4/h5-10,12-13,23-24,26H,11H2,1-4H3
InChIKeyDLVRKDSHNPWDFD-UHFFFAOYSA-N
XLogP2.55
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.55
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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Related Compounds

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
3-[[2-[(4-butan-2-ylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142856720
3-[[2-(2-ethylbut-3-ynylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856826
ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180167
2-hydroxy-N,N-dimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10269833
3-[[3,4-dioxo-2-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736181
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735998
3-[[3,4-dioxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10110627
acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810201
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

Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142810246) is 3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC(C)C1C=COC(CNc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)=C1.
What is the InChIKey of 3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is DLVRKDSHNPWDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-12(2)13-8-9-30-14(10-13)11-23-17-18(21(28)20(17)27)24-16-7-5-6-15(19(16)26)22(29)25(3)4/h5-10,12-13,23-24,26H,11H2,1-4H3.
What are the key properties of 3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 411.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dioxo-2-[(4-propan-2-yl-4H-pyran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142810246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).