3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

C18H24N2O2 — CID 10637971

IUPAC3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)Nc1c(NCc2ccc(C)cc2C)c(=O)c1=O
InChIInChI=1S/C18H24N2O2/c1-6-18(4,5)20-15-14(16(21)17(15)22)19-10-13-8-7-11(2)9-12(13)3/h7-9,19-20H,6,10H2,1-5H3
InChIKeyFHYIQESQFPOANN-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.11
Rot. Bonds6

About 3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 10637971) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID10637971
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)Nc1c(NCc2ccc(C)cc2C)c(=O)c1=O
InChIInChI=1S/C18H24N2O2/c1-6-18(4,5)20-15-14(16(21)17(15)22)19-10-13-8-7-11(2)9-12(13)3/h7-9,19-20H,6,10H2,1-5H3
InChIKeyFHYIQESQFPOANN-UHFFFAOYSA-N
XLogP3.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[(4-Fluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 9860800
3-(1,1-Dimethyl-propylamino)-4-(2,4,6-trimethyl-benzylamino)-cyclobut-3-ene-1,2-dione
CID 10495490
3-[(3,5-Difluorophenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 10518857
4-[[[2-(Tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10589041
3-[(2,6-Dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 10614179
3-(2,4-Difluoro-benzylamino)-4-(1,1-dimethyl-propylamino)-cyclobut-3-ene-1,2-dione
CID 10662573
3-[(2-Chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 10711814
3-tert-Butylamino-4-(2,4-dimethyl-benzylamino)-cyclobut-3-ene-1,2-dione
CID 10755654
4-[[[2-(Tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile
CID 10828842
4-[[[2-[[(2R)-3,3-dimethylbutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 10828843
3-(4-Bromo-2,6-dimethyl-benzylamino)-4-tert-butylamino-cyclobut-3-ene-1,2-dione
CID 10832640
3-Amino-4-(benzylamino)cyclobut-3-ene-1,2-dione
CID 2826631

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (CID 10637971) is 3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is CCC(C)(C)Nc1c(NCc2ccc(C)cc2C)c(=O)c1=O.
What is the InChIKey of 3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is FHYIQESQFPOANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-6-18(4,5)20-15-14(16(21)17(15)22)19-10-13-8-7-11(2)9-12(13)3/h7-9,19-20H,6,10H2,1-5H3.
What are the key properties of 3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 300.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10637971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).