3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

C18H23ClN2O2 — CID 10711814

IUPAC3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)Nc1c(NCc2c(C)cc(C)cc2Cl)c(=O)c1=O
InChIInChI=1S/C18H23ClN2O2/c1-6-18(4,5)21-15-14(16(22)17(15)23)20-9-12-11(3)7-10(2)8-13(12)19/h7-8,20-21H,6,9H2,1-5H3
InChIKeyVSJHIAIFBNVXMF-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.77
Rot. Bonds6

About 3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 10711814) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID10711814
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCC(C)(C)Nc1c(NCc2c(C)cc(C)cc2Cl)c(=O)c1=O
InChIInChI=1S/C18H23ClN2O2/c1-6-18(4,5)21-15-14(16(22)17(15)23)20-9-12-11(3)7-10(2)8-13(12)19/h7-8,20-21H,6,9H2,1-5H3
InChIKeyVSJHIAIFBNVXMF-UHFFFAOYSA-N
XLogP3.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (CID 10711814) is 3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is CCC(C)(C)Nc1c(NCc2c(C)cc(C)cc2Cl)c(=O)c1=O.
What is the InChIKey of 3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is VSJHIAIFBNVXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-6-18(4,5)21-15-14(16(22)17(15)23)20-9-12-11(3)7-10(2)8-13(12)19/h7-8,20-21H,6,9H2,1-5H3.
What are the key properties of 3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 334.85 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,6-dimethylphenyl)methylamino]-4-(2-methylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10711814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).