3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C19H28N2O3 — CID 2682905

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCCC1=CCCCC1
InChIInChI=1S/C19H28N2O3/c22-17(20-12-10-14-6-2-1-3-7-14)11-13-21-18(23)15-8-4-5-9-16(15)19(21)24/h6,15-16H,1-5,7-13H2,(H,20,22)/t15-,16+
InChIKeyRXMHHQWBHNXMMB-IYBDPMFKSA-N
MW332.44 g/mol
LogP2.56
Rot. Bonds6

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 2682905) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID2682905
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCCC1=CCCCC1
InChIInChI=1S/C19H28N2O3/c22-17(20-12-10-14-6-2-1-3-7-14)11-13-21-18(23)15-8-4-5-9-16(15)19(21)24/h6,15-16H,1-5,7-13H2,(H,20,22)/t15-,16+
InChIKeyRXMHHQWBHNXMMB-IYBDPMFKSA-N
XLogP2.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.56
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

N-[2-(cyclohexen-1-yl)ethyl]-3-(cyclopentylamino)propanamide
CID 109013591
3-(azepan-1-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 109014698
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 27666419
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710099
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710098
N-[2-(cyclohexen-1-yl)ethyl]-2-cyclohexylacetamide
CID 848109
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
CID 9100919
5-[2-(cyclohexen-1-yl)ethylamino]-5-oxopentanoic acid
CID 2932918
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 9098126
4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide
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CID 109014633

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 2682905) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCCC1=CCCCC1.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is RXMHHQWBHNXMMB-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H28N2O3/c22-17(20-12-10-14-6-2-1-3-7-14)11-13-21-18(23)15-8-4-5-9-16(15)19(21)24/h6,15-16H,1-5,7-13H2,(H,20,22)/t15-,16+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 332.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 2682905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).