5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

C24H22N4O4 — CID 142180487

IUPAC5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
SMILESC=C(C)[C@@H](Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C24H22N4O4/c1-13(2)18(15-8-6-5-7-9-15)27-20-19(22(30)23(20)31)26-17-11-14(12-25)10-16(21(17)29)24(32)28(3)4/h5-11,18,26-27,29H,1H2,2-4H3/t18-/m1/s1
InChIKeyMFGUVLYJFVWGHV-GOSISDBHSA-N
MW430.46 g/mol
LogP3.03
Rot. Bonds7

About 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (PubChem CID 142180487) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.

Molecular Properties

Compound Name5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
PubChem CID142180487
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
SMILESC=C(C)[C@@H](Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C24H22N4O4/c1-13(2)18(15-8-6-5-7-9-15)27-20-19(22(30)23(20)31)26-17-11-14(12-25)10-16(21(17)29)24(32)28(3)4/h5-11,18,26-27,29H,1H2,2-4H3/t18-/m1/s1
InChIKeyMFGUVLYJFVWGHV-GOSISDBHSA-N
XLogP3.03
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.03
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 88938559
5-cyano-3-[[3,4-dioxo-2-(1-thiophen-2-ylpropylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 44557635
5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-(1-phenylpropylamino)pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772949
5-cyano-3-[[1,2-dimethyl-3,6-dioxo-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996626
3-[[2-[[(2S)-butan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2R)-butan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;5-cyano-3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;methane
CID 159072145
5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-methyl-5-(3-methylbutan-2-ylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]benzamide
CID 20772956
3-[[5-(benzylamino)-2-ethyl-3,6-dioxo-1H-pyridazin-4-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;ethane
CID 142262552
5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 89339789
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
3-[[2-[[(2S)-butan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(2R)-butan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-5-cyano-2-hydroxy-N,N-dimethylbenzamide;5-cyano-3-[[2-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-(pent-1-yn-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[3,4-dioxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-3-[[2-[1-(4-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 162229916
2-hydroxy-3-[[2-[1-(3-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 10159324
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 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The IUPAC name of 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (CID 142180487) is 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.
What is the SMILES notation for 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The canonical SMILES for 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is C=C(C)[C@@H](Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The InChIKey is MFGUVLYJFVWGHV-GOSISDBHSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-13(2)18(15-8-6-5-7-9-15)27-20-19(22(30)23(20)31)26-17-11-14(12-25)10-16(21(17)29)24(32)28(3)4/h5-11,18,26-27,29H,1H2,2-4H3/t18-/m1/s1.
What are the key properties of 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide has a molecular weight of 430.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-phenylprop-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is sourced from PubChem (CID 142180487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).