methyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C26H28N2O5 — CID 108767524

IUPACmethyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C2=O
InChIInChI=1S/C26H28N2O5/c1-15-8-11-22(16(2)12-15)28-24(30)20-10-9-17(13-21(20)25(28)31)23(29)27-14-18-6-4-5-7-19(18)26(32)33-3/h8-13,18-19H,4-7,14H2,1-3H3,(H,27,29)
InChIKeyFWCPTOKBFBGAGU-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.81
Rot. Bonds5

About methyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 108767524) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID108767524
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Namemethyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C2=O
InChIInChI=1S/C26H28N2O5/c1-15-8-11-22(16(2)12-15)28-24(30)20-10-9-17(13-21(20)25(28)31)23(29)27-14-18-6-4-5-7-19(18)26(32)33-3/h8-13,18-19H,4-7,14H2,1-3H3,(H,27,29)
InChIKeyFWCPTOKBFBGAGU-UHFFFAOYSA-N
XLogP3.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

2-(2,4-dimethylphenyl)-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 4596269
2-(2,4-dimethylphenyl)-N-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 5241135
methyl 2-[[(3,5-dimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylate
CID 108767495
5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 1036032
methyl 2-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 108797803
2-(2,4-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108760658
2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 28924798
2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119504031
methyl 2-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767526
trans-(1S,2R)-2-[[(3,4-dimethylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108732317
2-(2,5-dimethylphenyl)-N-[2-(methylcarbamoyl)cyclopentyl]-1,3-dioxoisoindole-5-carboxamide
CID 154835274
methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767618

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 108767524) is methyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1CNC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C2=O.
What is the InChIKey of methyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is FWCPTOKBFBGAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-15-8-11-22(16(2)12-15)28-24(30)20-10-9-17(13-21(20)25(28)31)23(29)27-14-18-6-4-5-7-19(18)26(32)33-3/h8-13,18-19H,4-7,14H2,1-3H3,(H,27,29).
What are the key properties of methyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 108767524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).