3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

C19H19NO3 — CID 20921748

IUPAC3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(CNc2c(-c3cc(C)c(C)cc3C)c(=O)c2=O)o1
InChIInChI=1S/C19H19NO3/c1-10-7-12(3)15(8-11(10)2)16-17(19(22)18(16)21)20-9-14-6-5-13(4)23-14/h5-8,20H,9H2,1-4H3
InChIKeyLMRHBEDPXRTAID-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.39
Rot. Bonds4

About 3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 20921748) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID20921748
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(CNc2c(-c3cc(C)c(C)cc3C)c(=O)c2=O)o1
InChIInChI=1S/C19H19NO3/c1-10-7-12(3)15(8-11(10)2)16-17(19(22)18(16)21)20-9-14-6-5-13(4)23-14/h5-8,20H,9H2,1-4H3
InChIKeyLMRHBEDPXRTAID-UHFFFAOYSA-N
XLogP3.39
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2,6-dimethyl-N-[(5-methylfuran-2-yl)methyl]aniline
CID 54863650
2-methyl-4-N-[(5-methylfuran-2-yl)methyl]benzene-1,4-diamine
CID 62523846
N,N-dimethyl-3-[[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 163530284
3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide
CID 112578801
3-[(5-methylfuran-2-yl)methylamino]cyclopent-2-en-1-one
CID 104788468
[(5-methylfuran-2-yl)methylamino]methanol
CID 115229060
2-amino-3-[(5-methylfuran-2-yl)methylamino]cyclobut-2-en-1-one
CID 163756957
3-(3-chloro-2-methylanilino)-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
CID 20921703
5-bromo-4-N-[(5-methylfuran-2-yl)methyl]pyridine-3,4-diamine
CID 103518052
2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline
CID 43712372
3-N-[(5-methylfuran-2-yl)methyl]benzene-1,3-diamine
CID 62525026
4-chloro-2-N-[(5-methylfuran-2-yl)methyl]benzene-1,2-diamine
CID 115468900

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (CID 20921748) is 3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is Cc1ccc(CNc2c(-c3cc(C)c(C)cc3C)c(=O)c2=O)o1.
What is the InChIKey of 3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is LMRHBEDPXRTAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-10-7-12(3)15(8-11(10)2)16-17(19(22)18(16)21)20-9-14-6-5-13(4)23-14/h5-8,20H,9H2,1-4H3.
What are the key properties of 3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 309.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylfuran-2-yl)methylamino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 20921748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).