3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C19H21BrN2O3 — CID 27666419

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCCC1=CCCCC1
InChIInChI=1S/C19H21BrN2O3/c20-14-6-7-15-16(12-14)19(25)22(18(15)24)11-9-17(23)21-10-8-13-4-2-1-3-5-13/h4,6-7,12H,1-3,5,8-11H2,(H,21,23)
InChIKeyLETVLOXDUOLKBM-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.44
Rot. Bonds6

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 27666419) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID27666419
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCCC1=CCCCC1
InChIInChI=1S/C19H21BrN2O3/c20-14-6-7-15-16(12-14)19(25)22(18(15)24)11-9-17(23)21-10-8-13-4-2-1-3-5-13/h4,6-7,12H,1-3,5,8-11H2,(H,21,23)
InChIKeyLETVLOXDUOLKBM-UHFFFAOYSA-N
XLogP3.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.44
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

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 2682905
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 55723940
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 30433144
3-(azepan-1-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 109014698
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
CID 55721827
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
N-[3-[benzyl(methyl)amino]propyl]-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 41306817
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(1-methylcyclobutyl)propanamide
CID 71909809
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
N-[2-(cyclohexen-1-yl)ethyl]-3-(8-methyl-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)propanamide
CID 46275526
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 30437588
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770336

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 27666419) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide is O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCCC1=CCCCC1.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is LETVLOXDUOLKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c20-14-6-7-15-16(12-14)19(25)22(18(15)24)11-9-17(23)21-10-8-13-4-2-1-3-5-13/h4,6-7,12H,1-3,5,8-11H2,(H,21,23).
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 405.29 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 27666419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).