3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide

C18H26N2O3 — CID 4795608

IUPAC3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide
SMILESCC1CCC(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)CC1
InChIInChI=1S/C18H26N2O3/c1-12-6-8-13(9-7-12)19-16(21)10-11-20-17(22)14-4-2-3-5-15(14)18(20)23/h2-3,12-15H,4-11H2,1H3,(H,19,21)
InChIKeyKOTXEZMBLVINSZ-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.02
Rot. Bonds4

About 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide (PubChem CID 4795608) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide
PubChem CID4795608
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide
SMILESCC1CCC(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)CC1
InChIInChI=1S/C18H26N2O3/c1-12-6-8-13(9-7-12)19-16(21)10-11-20-17(22)14-4-2-3-5-15(14)18(20)23/h2-3,12-15H,4-11H2,1H3,(H,19,21)
InChIKeyKOTXEZMBLVINSZ-UHFFFAOYSA-N
XLogP2.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.02
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-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-cyclohexylpropanamide
CID 3238479
N-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 3244139
N-cyclohexyl-2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)acetamide
CID 2968496
N-cyclohexyl-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 5091582
N-cyclohexyl-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanamide
CID 6463520
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylcyclohexyl)propanamide
CID 5199426
1H-Pyrrole-3-carboxamide, 2,5-dihydro-N-(3-(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-2H-isoindol-2-yl)propyl)-2,2,5,5-tetramethyl-, monohydrochloride
CID 24845231
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methylcyclohexyl)propanamide
CID 5199427
N-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
CID 14458351
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-pentan-3-ylacetamide
CID 4612203
3-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-1,1-dimethylurea
CID 12073370

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide (CID 4795608) is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide is CC1CCC(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)CC1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide?
The InChIKey is KOTXEZMBLVINSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12-6-8-13(9-7-12)19-16(21)10-11-20-17(22)14-4-2-3-5-15(14)18(20)23/h2-3,12-15H,4-11H2,1H3,(H,19,21).
What are the key properties of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide?
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide has a molecular weight of 318.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide is sourced from PubChem (CID 4795608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).