3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione

C19H23NO2 — CID 22550502

IUPAC3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(-c2c(NC3CCCCCC3)c(=O)c2=O)cc1C
InChIInChI=1S/C19H23NO2/c1-12-9-10-14(11-13(12)2)16-17(19(22)18(16)21)20-15-7-5-3-4-6-8-15/h9-11,15,20H,3-8H2,1-2H3
InChIKeyMLSOXPZQSUKPCN-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.70
Rot. Bonds3

About 3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione

3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 22550502) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID22550502
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(-c2c(NC3CCCCCC3)c(=O)c2=O)cc1C
InChIInChI=1S/C19H23NO2/c1-12-9-10-14(11-13(12)2)16-17(19(22)18(16)21)20-15-7-5-3-4-6-8-15/h9-11,15,20H,3-8H2,1-2H3
InChIKeyMLSOXPZQSUKPCN-UHFFFAOYSA-N
XLogP3.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione (CID 22550502) is 3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione is Cc1ccc(-c2c(NC3CCCCCC3)c(=O)c2=O)cc1C.
What is the InChIKey of 3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is MLSOXPZQSUKPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-12-9-10-14(11-13(12)2)16-17(19(22)18(16)21)20-15-7-5-3-4-6-8-15/h9-11,15,20H,3-8H2,1-2H3.
What are the key properties of 3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 297.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).