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

C21H27NO2 — CID 93266102

IUPAC3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2=O)cc1C
InChIInChI=1S/C21H27NO2/c1-11-7-6-8-17(15(11)5)22-19-18(20(23)21(19)24)16-10-13(3)12(2)9-14(16)4/h9-11,15,17,22H,6-8H2,1-5H3/t11-,15-,17+/m0/s1
InChIKeyGLONKYQLORTCLR-XNJJOIOASA-N
MW325.45 g/mol
LogP4.11
Rot. Bonds3

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

3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 93266102) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID93266102
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2=O)cc1C
InChIInChI=1S/C21H27NO2/c1-11-7-6-8-17(15(11)5)22-19-18(20(23)21(19)24)16-10-13(3)12(2)9-14(16)4/h9-11,15,17,22H,6-8H2,1-5H3/t11-,15-,17+/m0/s1
InChIKeyGLONKYQLORTCLR-XNJJOIOASA-N
XLogP4.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.11
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-[[(1S,2R)-2-methylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
CID 92706616
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
1-N-(2,3-dimethylcyclohexyl)-2,6-difluorobenzene-1,4-diamine
CID 54902981
2,6-dibromo-N-(2,3-dimethylcyclohexyl)aniline
CID 107596947
ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 129425055
N-(2,3-dimethylcyclohexyl)-2,4,5-trifluoroaniline
CID 64760115
6-[(2,3-dimethylcyclohexyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 64760457
6-[(2,3-dimethylcyclohexyl)amino]-1,4-dihydroquinoxaline-2,3-dione
CID 64761439
N-(2,3-dimethylcyclohexyl)pyrimidin-2-amine
CID 43080219
N-(2,3-dimethylcyclohexyl)-5-methoxy-2-methylpyridin-4-amine
CID 106660246
N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-methylbenzamide
CID 103863506

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (CID 93266102) is 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is Cc1cc(C)c(-c2c(N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2=O)cc1C.
What is the InChIKey of 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is GLONKYQLORTCLR-XNJJOIOASA-N. The full InChI is InChI=1S/C21H27NO2/c1-11-7-6-8-17(15(11)5)22-19-18(20(23)21(19)24)16-10-13(3)12(2)9-14(16)4/h9-11,15,17,22H,6-8H2,1-5H3/t11-,15-,17+/m0/s1.
What are the key properties of 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 325.45 g/mol, XLogP of 4.11, 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-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 93266102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).