3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione

C20H25NO2 — CID 22550568

IUPAC3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(-c2c(NC3CCCC(C)C3C)c(=O)c2=O)cc1C
InChIInChI=1S/C20H25NO2/c1-11-8-9-15(10-13(11)3)17-18(20(23)19(17)22)21-16-7-5-6-12(2)14(16)4/h8-10,12,14,16,21H,5-7H2,1-4H3
InChIKeyRLWHHOSKOOVOKS-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.80
Rot. Bonds3

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

3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 22550568) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID22550568
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(-c2c(NC3CCCC(C)C3C)c(=O)c2=O)cc1C
InChIInChI=1S/C20H25NO2/c1-11-8-9-15(10-13(11)3)17-18(20(23)19(17)22)21-16-7-5-6-12(2)14(16)4/h8-10,12,14,16,21H,5-7H2,1-4H3
InChIKeyRLWHHOSKOOVOKS-UHFFFAOYSA-N
XLogP3.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 93177276
3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
CID 93266102
3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550502
3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
CID 92706616
2,6-dibromo-N-(2,3-dimethylcyclohexyl)aniline
CID 107596947
3-(2,4-dimethylanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550538
3-(3,4-dimethylphenyl)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 22550551
1-N-(2,3-dimethylcyclohexyl)-2,6-difluorobenzene-1,4-diamine
CID 54902981
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11916497
(2S)-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 11916493
3-(3,4-dimethoxyanilino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550487
6-[(2,3-dimethylcyclohexyl)amino]-1,4-dihydroquinoxaline-2,3-dione
CID 64761439

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione (CID 22550568) is 3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione is Cc1ccc(-c2c(NC3CCCC(C)C3C)c(=O)c2=O)cc1C.
What is the InChIKey of 3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is RLWHHOSKOOVOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-11-8-9-15(10-13(11)3)17-18(20(23)19(17)22)21-16-7-5-6-12(2)14(16)4/h8-10,12,14,16,21H,5-7H2,1-4H3.
What are the key properties of 3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione?
3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 311.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).