N-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

C16H22N2O3 — CID 2968496

IUPACN-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)NC1CCCCC1
InChIInChI=1S/C16H22N2O3/c19-14(17-11-6-2-1-3-7-11)10-18-15(20)12-8-4-5-9-13(12)16(18)21/h4-5,11-13H,1-3,6-10H2,(H,17,19)
InChIKeyPTGMESSIKGMEGN-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.39
Rot. Bonds3

About N-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

N-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (PubChem CID 2968496) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is N-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
PubChem CID2968496
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC NameN-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)NC1CCCCC1
InChIInChI=1S/C16H22N2O3/c19-14(17-11-6-2-1-3-7-11)10-18-15(20)12-8-4-5-9-13(12)16(18)21/h4-5,11-13H,1-3,6-10H2,(H,17,19)
InChIKeyPTGMESSIKGMEGN-UHFFFAOYSA-N
XLogP1.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)acetamide
CID 4795607
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide
CID 4795608
3-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-cyclohexylpropanamide
CID 3238479
4-Cyclohexene-1,2-dicarboximide, N-(2,6-dioxo-3-piperidyl)-
CID 135298
N-Cyclohexyl-1,3,3a,4,7,7a-hexahydro-alpha-methyl-1,3-dioxo-4,7-methano-2H-isoindole-2-acetamide
CID 2951552
N-cyclohexyl-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanamide
CID 6463520
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-(4-(1-piperidinyl)-2-butynyl)-, monohydrochloride
CID 41512
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-(2-(1-piperidinyl)ethyl)-, monohydrochloride
CID 43607
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 3610461
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 3157342
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylbutyl)acetamide
CID 3557694
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-pentan-3-ylacetamide
CID 4612203

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (CID 2968496) is N-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is O=C(CN1C(=O)C2CC=CCC2C1=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is PTGMESSIKGMEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-14(17-11-6-2-1-3-7-11)10-18-15(20)12-8-4-5-9-13(12)16(18)21/h4-5,11-13H,1-3,6-10H2,(H,17,19).
What are the key properties of N-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
N-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 290.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 2968496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).