3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

C20H25NO2 — CID 92706616

IUPAC3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(N[C@H]3CCCC[C@H]3C)c(=O)c2=O)cc1C
InChIInChI=1S/C20H25NO2/c1-11-7-5-6-8-16(11)21-18-17(19(22)20(18)23)15-10-13(3)12(2)9-14(15)4/h9-11,16,21H,5-8H2,1-4H3/t11-,16+/m1/s1
InChIKeyGQKZQZRADNKHET-BZNIZROVSA-N
MW311.43 g/mol
LogP3.87
Rot. Bonds3

About 3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 92706616) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID92706616
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(N[C@H]3CCCC[C@H]3C)c(=O)c2=O)cc1C
InChIInChI=1S/C20H25NO2/c1-11-7-5-6-8-16(11)21-18-17(19(22)20(18)23)15-10-13(3)12(2)9-14(15)4/h9-11,16,21H,5-8H2,1-4H3/t11-,16+/m1/s1
InChIKeyGQKZQZRADNKHET-BZNIZROVSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
CID 93266102
3-[(2,3-dimethylcyclohexyl)amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550568
3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 93177276
2,6-difluoro-3-methyl-N-(2-methylcyclohexyl)aniline
CID 82815625
3-(cycloheptylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione
CID 22550502
4-bromo-3,5-dimethyl-N-(2-methylcyclohexyl)aniline
CID 107571840
3-methyl-2-N-(2-methylcyclopentyl)benzene-1,2-diamine
CID 115550519
2,4-dimethyl-N-(2-methylcyclohexyl)-5-nitroaniline
CID 104757489
5-methyl-4-N-[(1S,2R)-2-methylcyclohexyl]pyridine-2,3,4-triamine
CID 67278428
2,6-dibromo-N-(2-methylcyclohexyl)aniline
CID 107597104
4,5-dimethoxy-2-methyl-N-(2-methylcyclopentyl)aniline
CID 65044277
2,6-dimethyl-3-[(2-methylcyclohexyl)amino]phenol
CID 43741722

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (CID 92706616) is 3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is Cc1cc(C)c(-c2c(N[C@H]3CCCC[C@H]3C)c(=O)c2=O)cc1C.
What is the InChIKey of 3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is GQKZQZRADNKHET-BZNIZROVSA-N. The full InChI is InChI=1S/C20H25NO2/c1-11-7-5-6-8-16(11)21-18-17(19(22)20(18)23)15-10-13(3)12(2)9-14(15)4/h9-11,16,21H,5-8H2,1-4H3/t11-,16+/m1/s1.
What are the key properties of 3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 311.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 92706616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).