3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione

C20H20N2O2 — CID 155941627

IUPAC3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(CNc2c(NCc3ccc(C)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C20H20N2O2/c1-13-3-7-15(8-4-13)11-21-17-18(20(24)19(17)23)22-12-16-9-5-14(2)6-10-16/h3-10,21-22H,11-12H2,1-2H3
InChIKeyQARLYXRROLLTLV-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.12
Rot. Bonds6

About 3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione

3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 155941627) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID155941627
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc(CNc2c(NCc3ccc(C)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C20H20N2O2/c1-13-3-7-15(8-4-13)11-21-17-18(20(24)19(17)23)22-12-16-9-5-14(2)6-10-16/h3-10,21-22H,11-12H2,1-2H3
InChIKeyQARLYXRROLLTLV-UHFFFAOYSA-N
XLogP3.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-diethyl-N-[(4-methylphenyl)methyl]aniline
CID 63492108
4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778
4-[[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20889227
3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane
CID 145166607
3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 134333721
3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369414
3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 22550260
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 155191837
4-[[[2-(butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10731687
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[(4-fluorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 54077577
6-[(4-methylphenyl)methylamino]-2H-1,2,4-triazine-3,5-dione
CID 43410674

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 155941627) is 3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione is Cc1ccc(CNc2c(NCc3ccc(C)cc3)c(=O)c2=O)cc1.
What is the InChIKey of 3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is QARLYXRROLLTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-13-3-7-15(8-4-13)11-21-17-18(20(24)19(17)23)22-12-16-9-5-14(2)6-10-16/h3-10,21-22H,11-12H2,1-2H3.
What are the key properties of 3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 320.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155941627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).