3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide

C29H32N4O11 — CID 160573719

IUPAC3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N)c1O.COc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.COc1c(OC)c(=O)c1=O
InChIInChI=1S/C14H14N2O5.C9H12N2O2.C6H6O4/c1-16(2)14(20)7-5-4-6-8(10(7)17)15-9-11(18)12(19)13(9)21-3;1-11(2)9(13)6-4-3-5-7(10)8(6)12;1-9-5-3(7)4(8)6(5)10-2/h4-6,15,17H,1-3H3;3-5,12H,10H2,1-2H3;1-2H3
InChIKeyRAWJATKGBFHMBR-UHFFFAOYSA-N
MW612.59 g/mol
LogP0.42
Rot. Bonds7

About 3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide

3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide (PubChem CID 160573719) has the molecular formula C29H32N4O11 and a molecular weight of 612.59 g/mol. Its IUPAC name is 3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide
PubChem CID160573719
Molecular FormulaC29H32N4O11
Molecular Weight612.59 g/mol
Exact Mass612.21
IUPAC Name3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N)c1O.COc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.COc1c(OC)c(=O)c1=O
InChIInChI=1S/C14H14N2O5.C9H12N2O2.C6H6O4/c1-16(2)14(20)7-5-4-6-8(10(7)17)15-9-11(18)12(19)13(9)21-3;1-11(2)9(13)6-4-3-5-7(10)8(6)12;1-9-5-3(7)4(8)6(5)10-2/h4-6,15,17H,1-3H3;3-5,12H,10H2,1-2H3;1-2H3
InChIKeyRAWJATKGBFHMBR-UHFFFAOYSA-N
XLogP0.42
TPSA215.10 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.59
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxy-1,2,5-thiadiazole 1,1-dioxide;2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-N,N-dimethylbenzamide;methane
CID 158082172
2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N,6-trimethylbenzamide
CID 58418505
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
acetylene;ethane;3-[[2-[[(Z)-2-ethoxybut-2-enyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810201
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
3-amino-2-hydroxy-N-methoxy-N-methylbenzamide
CID 58735961
lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide
CID 142180198
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-(4,4,4-trifluorobutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736181
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 58735998

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide (CID 160573719) is 3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(N)c1O.COc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.COc1c(OC)c(=O)c1=O.
What is the InChIKey of 3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide?
The InChIKey is RAWJATKGBFHMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5.C9H12N2O2.C6H6O4/c1-16(2)14(20)7-5-4-6-8(10(7)17)15-9-11(18)12(19)13(9)21-3;1-11(2)9(13)6-4-3-5-7(10)8(6)12;1-9-5-3(7)4(8)6(5)10-2/h4-6,15,17H,1-3H3;3-5,12H,10H2,1-2H3;1-2H3.
What are the key properties of 3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide?
3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide has a molecular weight of 612.59 g/mol, XLogP of 0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxycyclobut-3-ene-1,2-dione;2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 160573719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).