[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate

C26H32N2O6 — CID 42980762

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)C2CCCCC2)c(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C26H32N2O6/c1-16-10-17(2)12-19(11-16)27-24(29)15-34-26(31)20-13-22(32-3)23(33-4)14-21(20)28-25(30)18-8-6-5-7-9-18/h10-14,18H,5-9,15H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyNUSUZBJYPAFROI-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.63
Rot. Bonds8

About [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate (PubChem CID 42980762) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
PubChem CID42980762
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)C2CCCCC2)c(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C26H32N2O6/c1-16-10-17(2)12-19(11-16)27-24(29)15-34-26(31)20-13-22(32-3)23(33-4)14-21(20)28-25(30)18-8-6-5-7-9-18/h10-14,18H,5-9,15H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyNUSUZBJYPAFROI-UHFFFAOYSA-N
XLogP4.63
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812130
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566389
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715032
[(1R)-1-cyanoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812116
[(3R)-2-oxooxolan-3-yl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812138
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 46658344
methyl 4,5-dimethoxy-2-(piperidine-3-carbonylamino)benzoate;hydrochloride
CID 119265013
[2-(azocan-1-yl)-2-oxoethyl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55401573
2-O-[2-(3,5-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505497
methyl 4,5-dimethoxy-2-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
CID 119677781
N-(3,4,5-trimethoxyphenyl)cyclopentanecarboxamide
CID 7741672

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate (CID 42980762) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate is COc1cc(NC(=O)C2CCCCC2)c(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1OC.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate?
The InChIKey is NUSUZBJYPAFROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-16-10-17(2)12-19(11-16)27-24(29)15-34-26(31)20-13-22(32-3)23(33-4)14-21(20)28-25(30)18-8-6-5-7-9-18/h10-14,18H,5-9,15H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate has a molecular weight of 468.55 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 42980762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).