3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C24H33N3O3 — CID 142810120

IUPAC3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCC(CC)/C(C)=C\C=C\CNC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1
InChIInChI=1S/C24H33N3O3/c1-6-17(7-2)16(3)11-8-9-14-25-20-15-21(28)22(20)26-19-13-10-12-18(23(19)29)24(30)27(4)5/h8-13,17,25-26,29H,6-7,14-15H2,1-5H3/b9-8+,16-11-
InChIKeyYPOQIZLRWIFJMY-UVBRKHIMSA-N
MW411.55 g/mol
LogP4.22
Rot. Bonds10

About 3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142810120) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID142810120
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCC(CC)/C(C)=C\C=C\CNC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1
InChIInChI=1S/C24H33N3O3/c1-6-17(7-2)16(3)11-8-9-14-25-20-15-21(28)22(20)26-19-13-10-12-18(23(19)29)24(30)27(4)5/h8-13,17,25-26,29H,6-7,14-15H2,1-5H3/b9-8+,16-11-
InChIKeyYPOQIZLRWIFJMY-UVBRKHIMSA-N
XLogP4.22
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810318
3-[[2-[1-(furan-2-yl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810376
ethane;3-[[2-(furan-2-ylmethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180440
3-[[2-[1-(3-ethoxyphenyl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180577
ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide
CID 142180236
3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856743
3-[[2-[[(1S)-2,2-difluoro-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856790
3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810283
3-[[2-[(4-fluorophenyl)methylamino]-4-oxo-3-propylcyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180285
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
3-[[2-(2-ethylbut-3-ynylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856826
5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142810223

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142810120) is 3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CCC(CC)/C(C)=C\C=C\CNC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1.
What is the InChIKey of 3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is YPOQIZLRWIFJMY-UVBRKHIMSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-6-17(7-2)16(3)11-8-9-14-25-20-15-21(28)22(20)26-19-13-10-12-18(23(19)29)24(30)27(4)5/h8-13,17,25-26,29H,6-7,14-15H2,1-5H3/b9-8+,16-11-.
What are the key properties of 3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 411.55 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(2E,4Z)-6-ethyl-5-methylocta-2,4-dienyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142810120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).