3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione

C16H17N3O4 — CID 91302928

IUPAC3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCN1CCN(C(=O)c2cccc(Nc3cc(=O)c3=O)c2O)CC1
InChIInChI=1S/C16H17N3O4/c1-18-5-7-19(8-6-18)16(23)10-3-2-4-11(14(10)21)17-12-9-13(20)15(12)22/h2-4,9,17,21H,5-8H2,1H3
InChIKeySMAHYHMUTRRZFV-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.12
Rot. Bonds3

About 3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione

3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 91302928) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID91302928
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
SMILESCN1CCN(C(=O)c2cccc(Nc3cc(=O)c3=O)c2O)CC1
InChIInChI=1S/C16H17N3O4/c1-18-5-7-19(8-6-18)16(23)10-3-2-4-11(14(10)21)17-12-9-13(20)15(12)22/h2-4,9,17,21H,5-8H2,1H3
InChIKeySMAHYHMUTRRZFV-UHFFFAOYSA-N
XLogP0.12
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.12
H-Bond Donors ≤ 52
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

(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28775446
3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 59068176
(3-amino-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;ethane
CID 143389345
4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane
CID 142810409
[2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 12834765
(4-methyl-1,4-diazepan-1-yl)-[2-[3-(trifluoromethyl)anilino]phenyl]methanone
CID 112791453
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol
CID 142180643
[2-hydroxy-3-[[5-[[(1R)-1-phenylpropyl]amino]-[1,2,5]thiadiazolo[3,4-b]pyrazin-6-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 135441328
3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione
CID 142857004
(2-iodo-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 103615023
(2-chloro-3,4-dihydroxyphenyl)-(4-methylpiperazin-1-yl)methanone
CID 19880175

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione (CID 91302928) is 3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione is CN1CCN(C(=O)c2cccc(Nc3cc(=O)c3=O)c2O)CC1.
What is the InChIKey of 3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is SMAHYHMUTRRZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-18-5-7-19(8-6-18)16(23)10-3-2-4-11(14(10)21)17-12-9-13(20)15(12)22/h2-4,9,17,21H,5-8H2,1H3.
What are the key properties of 3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione?
3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 315.33 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 91302928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).