N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide

C23H23BrN2O3 — CID 108799774

IUPACN-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)C1CCCCC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23BrN2O3/c1-14-12-16(24)10-11-20(14)25-21(27)17-7-3-2-6-15(17)13-26-22(28)18-8-4-5-9-19(18)23(26)29/h4-5,8-12,15,17H,2-3,6-7,13H2,1H3,(H,25,27)
InChIKeyDPRZBOGSVSMJSS-UHFFFAOYSA-N
MW455.35 g/mol
LogP4.80
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide

N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 108799774) has the molecular formula C23H23BrN2O3 and a molecular weight of 455.35 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
PubChem CID108799774
Molecular FormulaC23H23BrN2O3
Molecular Weight455.35 g/mol
Exact Mass454.09
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)C1CCCCC1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23BrN2O3/c1-14-12-16(24)10-11-20(14)25-21(27)17-7-3-2-6-15(17)13-26-22(28)18-8-4-5-9-19(18)23(26)29/h4-5,8-12,15,17H,2-3,6-7,13H2,1H3,(H,25,27)
InChIKeyDPRZBOGSVSMJSS-UHFFFAOYSA-N
XLogP4.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108786922
N-(4,6-dimethylpyrimidin-2-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799768
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide
CID 108786935
N-(2,5-dimethylpyrazol-3-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799859
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 108799794
N-[4-(dimethylamino)phenyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108786884
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 108799844
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-hydroxypropyl)cyclohexane-1-carboxamide
CID 108786916
N-(4-bromo-2-methylphenyl)cyclohexanecarboxamide
CID 798737
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 108786821
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 108799856
methyl 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108799846

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide (CID 108799774) is N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide is Cc1cc(Br)ccc1NC(=O)C1CCCCC1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is DPRZBOGSVSMJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3/c1-14-12-16(24)10-11-20(14)25-21(27)17-7-3-2-6-15(17)13-26-22(28)18-8-4-5-9-19(18)23(26)29/h4-5,8-12,15,17H,2-3,6-7,13H2,1H3,(H,25,27).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide?
N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 455.35 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 108799774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).