3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione

C19H23NO2 — CID 93177276

IUPAC3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(-c2c(N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2=O)cc1
InChIInChI=1S/C19H23NO2/c1-11-7-9-14(10-8-11)16-17(19(22)18(16)21)20-15-6-4-5-12(2)13(15)3/h7-10,12-13,15,20H,4-6H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeyZVHTXYBUHCSHAM-KCQAQPDRSA-N
MW297.40 g/mol
LogP3.49
Rot. Bonds3

About 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione

3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 93177276) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID93177276
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(-c2c(N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2=O)cc1
InChIInChI=1S/C19H23NO2/c1-11-7-9-14(10-8-11)16-17(19(22)18(16)21)20-15-6-4-5-12(2)13(15)3/h7-10,12-13,15,20H,4-6H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeyZVHTXYBUHCSHAM-KCQAQPDRSA-N
XLogP3.49
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 ≤ 53.49
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-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione (CID 93177276) is 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione is Cc1ccc(-c2c(N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2=O)cc1.
What is the InChIKey of 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is ZVHTXYBUHCSHAM-KCQAQPDRSA-N. The full InChI is InChI=1S/C19H23NO2/c1-11-7-9-14(10-8-11)16-17(19(22)18(16)21)20-15-6-4-5-12(2)13(15)3/h7-10,12-13,15,20H,4-6H2,1-3H3/t12-,13-,15+/m0/s1.
What are the key properties of 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione?
3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 297.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 93177276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).