3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione

C17H19NO3 — CID 23643339

IUPAC3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(-c2c(NC3CCCCC3)c(=O)c2=O)cc1
InChIInChI=1S/C17H19NO3/c1-21-13-9-7-11(8-10-13)14-15(17(20)16(14)19)18-12-5-3-2-4-6-12/h7-10,12,18H,2-6H2,1H3
InChIKeyCQAJLBAIARZVII-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.70
Rot. Bonds4

About 3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione

3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 23643339) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
PubChem CID23643339
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(-c2c(NC3CCCCC3)c(=O)c2=O)cc1
InChIInChI=1S/C17H19NO3/c1-21-13-9-7-11(8-10-13)14-15(17(20)16(14)19)18-12-5-3-2-4-6-12/h7-10,12,18H,2-6H2,1H3
InChIKeyCQAJLBAIARZVII-UHFFFAOYSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
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-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione (CID 23643339) is 3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione is COc1ccc(-c2c(NC3CCCCC3)c(=O)c2=O)cc1.
What is the InChIKey of 3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is CQAJLBAIARZVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-21-13-9-7-11(8-10-13)14-15(17(20)16(14)19)18-12-5-3-2-4-6-12/h7-10,12,18H,2-6H2,1H3.
What are the key properties of 3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione?
3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 285.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 23643339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).