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

C14H14ClN3O4 — CID 20795719

IUPAC3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=C(Cl)C(=O)N(C)C2=O)c1O
InChIInChI=1S/C14H14ClN3O4/c1-17(2)12(20)7-5-4-6-8(11(7)19)16-10-9(15)13(21)18(3)14(10)22/h4-6,16,19H,1-3H3
InChIKeyQMIHKERDTBEQMH-UHFFFAOYSA-N
MW323.74 g/mol
LogP0.95
Rot. Bonds3

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

3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 20795719) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID20795719
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Name3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=C(Cl)C(=O)N(C)C2=O)c1O
InChIInChI=1S/C14H14ClN3O4/c1-17(2)12(20)7-5-4-6-8(11(7)19)16-10-9(15)13(21)18(3)14(10)22/h4-6,16,19H,1-3H3
InChIKeyQMIHKERDTBEQMH-UHFFFAOYSA-N
XLogP0.95
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
2-hydroxy-N,N-dimethyl-3-[[1-methyl-2,5-dioxo-4-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyrrol-3-yl]amino]benzamide
CID 20795558
3-[[1-benzyl-4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142234218
6-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-5-hydroxy-N,N-dimethylpyrimidine-4-carboxamide
CID 20795840
3-[(4-bromo-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N-methylbenzamide
CID 142262632
3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795612
3-[[4-(cyclopentylamino)-1-ethyl-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795735
ethane;3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810318
3-anilino-4-chloro-1-methylpyrrole-2,5-dione
CID 12553293
3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142262465
5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide
CID 20795806
2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide
CID 59996717

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide (CID 20795719) is 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC2=C(Cl)C(=O)N(C)C2=O)c1O.
What is the InChIKey of 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is QMIHKERDTBEQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c1-17(2)12(20)7-5-4-6-8(11(7)19)16-10-9(15)13(21)18(3)14(10)22/h4-6,16,19H,1-3H3.
What are the key properties of 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 323.74 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 20795719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).