3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione

C19H15NO4 — CID 22550260

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(-c2c(NCc3ccc4c(c3)OCO4)c(=O)c2=O)cc1
InChIInChI=1S/C19H15NO4/c1-11-2-5-13(6-3-11)16-17(19(22)18(16)21)20-9-12-4-7-14-15(8-12)24-10-23-14/h2-8,20H,9-10H2,1H3
InChIKeyYLJMTGGEUOMZAK-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.60
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione

3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 22550260) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID22550260
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(-c2c(NCc3ccc4c(c3)OCO4)c(=O)c2=O)cc1
InChIInChI=1S/C19H15NO4/c1-11-2-5-13(6-3-11)16-17(19(22)18(16)21)20-9-12-4-7-14-15(8-12)24-10-23-14/h2-8,20H,9-10H2,1H3
InChIKeyYLJMTGGEUOMZAK-UHFFFAOYSA-N
XLogP2.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 86207063
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205
3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione
CID 142659013
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine
CID 176893657
3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 155941627
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
CID 2853674
4-[2-(1,3-benzodioxol-5-ylmethylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carbaldehyde
CID 53370426
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
2-(1,3-benzodioxol-5-ylmethylamino)-3-methylbenzonitrile
CID 107106840
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione (CID 22550260) is 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione is Cc1ccc(-c2c(NCc3ccc4c(c3)OCO4)c(=O)c2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is YLJMTGGEUOMZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-11-2-5-13(6-3-11)16-17(19(22)18(16)21)20-9-12-4-7-14-15(8-12)24-10-23-14/h2-8,20H,9-10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 321.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).