N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide

C25H32N2O3 — CID 108799776

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1CCCCC1CN1C(=O)c2ccccc2C1=O)C1CC2CCC1C2
InChIInChI=1S/C25H32N2O3/c1-15(22-13-16-10-11-17(22)12-16)26-23(28)19-7-3-2-6-18(19)14-27-24(29)20-8-4-5-9-21(20)25(27)30/h4-5,8-9,15-19,22H,2-3,6-7,10-14H2,1H3,(H,26,28)
InChIKeyBMGHGYNWMBOTJX-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.03
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 108799776) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
PubChem CID108799776
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1CCCCC1CN1C(=O)c2ccccc2C1=O)C1CC2CCC1C2
InChIInChI=1S/C25H32N2O3/c1-15(22-13-16-10-11-17(22)12-16)26-23(28)19-7-3-2-6-18(19)14-27-24(29)20-8-4-5-9-21(20)25(27)30/h4-5,8-9,15-19,22H,2-3,6-7,10-14H2,1H3,(H,26,28)
InChIKeyBMGHGYNWMBOTJX-UHFFFAOYSA-N
XLogP4.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.03
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-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 129376007
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 108786803
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-hydroxypropyl)cyclohexane-1-carboxamide
CID 108786916
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103977834
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 98756402
N-(4,6-dimethylpyrimidin-2-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799768
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,3-diphenylpropanamide
CID 4526880
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 108799794
N-(3,4-dimethylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108786922
N-[4-(dimethylamino)phenyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108786884
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 129377497
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 108799856

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide (CID 108799776) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide is CC(NC(=O)C1CCCCC1CN1C(=O)c2ccccc2C1=O)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is BMGHGYNWMBOTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-15(22-13-16-10-11-17(22)12-16)26-23(28)19-7-3-2-6-18(19)14-27-24(29)20-8-4-5-9-21(20)25(27)30/h4-5,8-9,15-19,22H,2-3,6-7,10-14H2,1H3,(H,26,28).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 108799776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).