[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium

C20H20N3O4+ — CID 163604763

IUPAC[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium
SMILESC[NH+](C)C(=O)c1cccc(Nc2c(NCc3ccccc3)c(=O)c2=O)c1O
InChIInChI=1S/C20H19N3O4/c1-23(2)20(27)13-9-6-10-14(17(13)24)22-16-15(18(25)19(16)26)21-11-12-7-4-3-5-8-12/h3-10,21-22,24H,11H2,1-2H3/p+1
InChIKeyHATZRSBFZYTSOM-UHFFFAOYSA-O
MW366.40 g/mol
LogP0.63
Rot. Bonds6

About [3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium

[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium (PubChem CID 163604763) has the molecular formula C20H20N3O4+ and a molecular weight of 366.40 g/mol. Its IUPAC name is [3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium.

Molecular Properties

Compound Name[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium
PubChem CID163604763
Molecular FormulaC20H20N3O4+
Molecular Weight366.40 g/mol
Exact Mass366.14
IUPAC Name[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium
SMILESC[NH+](C)C(=O)c1cccc(Nc2c(NCc3ccccc3)c(=O)c2=O)c1O
InChIInChI=1S/C20H19N3O4/c1-23(2)20(27)13-9-6-10-14(17(13)24)22-16-15(18(25)19(16)26)21-11-12-7-4-3-5-8-12/h3-10,21-22,24H,11H2,1-2H3/p+1
InChIKeyHATZRSBFZYTSOM-UHFFFAOYSA-O
XLogP0.63
TPSA99.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane
CID 142180304
3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol
CID 142180643
3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione
CID 142857004
ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180167
3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142262465
3-[[4-(benzylamino)-2-methyl-3,6-dioxo-1H-pyridazin-5-yl]amino]-2-hydroxy-N-methylbenzamide;ethane
CID 142262625
4-(benzylamino)-5-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-1,2-dimethylpyridazine-3,6-dione;ethane;methanol
CID 142262636
3-[[2-(2-bromoanilino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoic acid
CID 59068153
3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane
CID 142531857
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide
CID 59068162
2-hydroxy-N-methyl-3-[[2-[[(2R)-3-methylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 71190357

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium?
The IUPAC name of [3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium (CID 163604763) is [3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium.
What is the SMILES notation for [3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium?
The canonical SMILES for [3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium is C[NH+](C)C(=O)c1cccc(Nc2c(NCc3ccccc3)c(=O)c2=O)c1O.
What is the InChIKey of [3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium?
The InChIKey is HATZRSBFZYTSOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N3O4/c1-23(2)20(27)13-9-6-10-14(17(13)24)22-16-15(18(25)19(16)26)21-11-12-7-4-3-5-8-12/h3-10,21-22,24H,11H2,1-2H3/p+1.
What are the key properties of [3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium?
[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium has a molecular weight of 366.40 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium is sourced from PubChem (CID 163604763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).