3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide

C19H16ClN3O4 — CID 10134701

IUPAC3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(Cl)cc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O
InChIInChI=1S/C19H16ClN3O4/c1-23(2)19(27)12-8-10(20)9-13(16(12)24)22-15-14(17(25)18(15)26)21-11-6-4-3-5-7-11/h3-9,21-22,24H,1-2H3
InChIKeyJMUNTWLFBDHKSN-UHFFFAOYSA-N
MW385.81 g/mol
LogP2.83
Rot. Bonds5

About 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide

3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 10134701) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide
PubChem CID10134701
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC Name3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(Cl)cc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O
InChIInChI=1S/C19H16ClN3O4/c1-23(2)19(27)12-8-10(20)9-13(16(12)24)22-15-14(17(25)18(15)26)21-11-6-4-3-5-7-11/h3-9,21-22,24H,1-2H3
InChIKeyJMUNTWLFBDHKSN-UHFFFAOYSA-N
XLogP2.83
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 52.83
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide (CID 10134701) is 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(Cl)cc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O.
What is the InChIKey of 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is JMUNTWLFBDHKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-23(2)19(27)12-8-10(20)9-13(16(12)24)22-15-14(17(25)18(15)26)21-11-6-4-3-5-7-11/h3-9,21-22,24H,1-2H3.
What are the key properties of 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide?
3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 385.81 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-5-chloro-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 10134701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).